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

C20H25FN6S — CID 21383370

IUPAC(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)cc2)N2CCCC(C)C2)n1
InChIInChI=1S/C20H25FN6S/c1-13-5-4-10-27(12-13)19(25-18-22-14(2)11-15(3)23-18)26-20(28)24-17-8-6-16(21)7-9-17/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,22,23,24,25,26,28)
InChIKeyHAZLSPOZTRJUBC-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.13
Rot. Bonds2

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

(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea (PubChem CID 21383370) has the molecular formula C20H25FN6S and a molecular weight of 400.53 g/mol. Its IUPAC name is (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea
PubChem CID21383370
Molecular FormulaC20H25FN6S
Molecular Weight400.53 g/mol
Exact Mass400.18
IUPAC Name(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)cc2)N2CCCC(C)C2)n1
InChIInChI=1S/C20H25FN6S/c1-13-5-4-10-27(12-13)19(25-18-22-14(2)11-15(3)23-18)26-20(28)24-17-8-6-16(21)7-9-17/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,22,23,24,25,26,28)
InChIKeyHAZLSPOZTRJUBC-UHFFFAOYSA-N
XLogP4.13
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
(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-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 21383432
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
CID 17078541
N-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952329
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea
CID 21383498
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
(3Z)-1-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090840
(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-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17090354
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090723
(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17090991

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea?
The IUPAC name of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea (CID 21383370) is (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)cc2)N2CCCC(C)C2)n1.
What is the InChIKey of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea?
The InChIKey is HAZLSPOZTRJUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6S/c1-13-5-4-10-27(12-13)19(25-18-22-14(2)11-15(3)23-18)26-20(28)24-17-8-6-16(21)7-9-17/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,22,23,24,25,26,28).
What are the key properties of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea?
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea has a molecular weight of 400.53 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methylpiperidin-1-yl)methylidene]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 21383370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).