1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea

C21H23N5S2 — CID 3001223

IUPAC1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
SMILESS=C(Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1)NC1CCCCC1
InChIInChI=1S/C21H23N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,25,28)(H2,22,23,27)
InChIKeyCJFIWMGRTXFFOD-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.22
Rot. Bonds4

About 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea

1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea (PubChem CID 3001223) has the molecular formula C21H23N5S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
PubChem CID3001223
Molecular FormulaC21H23N5S2
Molecular Weight409.58 g/mol
Exact Mass409.14
IUPAC Name1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
SMILESS=C(Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1)NC1CCCCC1
InChIInChI=1S/C21H23N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,25,28)(H2,22,23,27)
InChIKeyCJFIWMGRTXFFOD-UHFFFAOYSA-N
XLogP5.22
TPSA57.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-cyclohexyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
CID 108780488
N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide
CID 11269768
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cyclohexyl-3-(3-phenylphenyl)thiourea
CID 57392119
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 7941844
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611
1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 23795770

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea (CID 3001223) is 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea is S=C(Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea?
The InChIKey is CJFIWMGRTXFFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,25,28)(H2,22,23,27).
What are the key properties of 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea?
1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea has a molecular weight of 409.58 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea is sourced from PubChem (CID 3001223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).