(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea

C30H35F2N7OS — CID 21383498

IUPAC(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NCC2CCCO2)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C30H35F2N7OS/c1-20-18-21(2)35-28(34-20)36-29(37-30(41)33-19-26-4-3-17-40-26)39-15-13-38(14-16-39)27(22-5-9-24(31)10-6-22)23-7-11-25(32)12-8-23/h5-12,18,26-27H,3-4,13-17,19H2,1-2H3,(H2,33,34,35,36,37,41)
InChIKeyLUZXDUHVUQERDY-UHFFFAOYSA-N
MW579.72 g/mol
LogP4.60
Rot. Bonds6

About (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea

(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 21383498) has the molecular formula C30H35F2N7OS and a molecular weight of 579.72 g/mol. Its IUPAC name is (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID21383498
Molecular FormulaC30H35F2N7OS
Molecular Weight579.72 g/mol
Exact Mass579.26
IUPAC Name(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NCC2CCCO2)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C30H35F2N7OS/c1-20-18-21(2)35-28(34-20)36-29(37-30(41)33-19-26-4-3-17-40-26)39-15-13-38(14-16-39)27(22-5-9-24(31)10-6-22)23-7-11-25(32)12-8-23/h5-12,18,26-27H,3-4,13-17,19H2,1-2H3,(H2,33,34,35,36,37,41)
InChIKeyLUZXDUHVUQERDY-UHFFFAOYSA-N
XLogP4.60
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
CID 17078541
ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate
CID 21383535
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17078515
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
CID 17091178
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea
CID 21383370
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089673
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98381430
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778338
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 133254538
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17089574
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 30405119

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea (CID 21383498) is (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)NCC2CCCO2)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is LUZXDUHVUQERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7OS/c1-20-18-21(2)35-28(34-20)36-29(37-30(41)33-19-26-4-3-17-40-26)39-15-13-38(14-16-39)27(22-5-9-24(31)10-6-22)23-7-11-25(32)12-8-23/h5-12,18,26-27H,3-4,13-17,19H2,1-2H3,(H2,33,34,35,36,37,41).
What are the key properties of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea?
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 579.72 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 21383498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).