(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea

C21H26FN7S — CID 21383432

IUPAC(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NC2CC2)N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H26FN7S/c1-14-13-15(2)24-19(23-14)26-20(27-21(30)25-17-5-6-17)29-11-9-28(10-12-29)18-7-3-16(22)4-8-18/h3-4,7-8,13,17H,5-6,9-12H2,1-2H3,(H2,23,24,25,26,27,30)
InChIKeyZGPAVPMTVFMMDD-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.86
Rot. Bonds3

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

(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea (PubChem CID 21383432) has the molecular formula C21H26FN7S and a molecular weight of 427.55 g/mol. Its IUPAC name is (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
PubChem CID21383432
Molecular FormulaC21H26FN7S
Molecular Weight427.55 g/mol
Exact Mass427.20
IUPAC Name(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NC2CC2)N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H26FN7S/c1-14-13-15(2)24-19(23-14)26-20(27-21(30)25-17-5-6-17)29-11-9-28(10-12-29)18-7-3-16(22)4-8-18/h3-4,7-8,13,17H,5-6,9-12H2,1-2H3,(H2,23,24,25,26,27,30)
InChIKeyZGPAVPMTVFMMDD-UHFFFAOYSA-N
XLogP2.86
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea
CID 17090861
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-cyclopropylthiourea
CID 17090902
(3Z)-1-cyclopropyl-3-[3,4-dihydro-1H-isoquinolin-2-yl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090526
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
CID 17078541
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea
CID 21383370
(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
CID 17090943
N-cyclopropyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 112907570
(1Z)-1-[[4-(3-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methylthiourea
CID 17090404
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
CID 17078515
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091092

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The IUPAC name of (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea (CID 21383432) is (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea.
What is the SMILES notation for (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The canonical SMILES for (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea is Cc1cc(C)nc(N/C(=N/C(=S)NC2CC2)N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
The InChIKey is ZGPAVPMTVFMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7S/c1-14-13-15(2)24-19(23-14)26-20(27-21(30)25-17-5-6-17)29-11-9-28(10-12-29)18-7-3-16(22)4-8-18/h3-4,7-8,13,17H,5-6,9-12H2,1-2H3,(H2,23,24,25,26,27,30).
What are the key properties of (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea?
(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea has a molecular weight of 427.55 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea is sourced from PubChem (CID 21383432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).