1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea

C22H29N3S — CID 23795770

IUPAC1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
SMILESCC(C)N(c1ccccc1)c1ccc(NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C22H29N3S/c1-17(2)25(20-11-7-4-8-12-20)21-15-13-19(14-16-21)24-22(26)23-18-9-5-3-6-10-18/h4,7-8,11-18H,3,5-6,9-10H2,1-2H3,(H2,23,24,26)
InChIKeyQUYNLCSSXSQXBF-UHFFFAOYSA-N
MW367.56 g/mol
LogP5.85
Rot. Bonds5

About 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea

1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea (PubChem CID 23795770) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
PubChem CID23795770
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
SMILESCC(C)N(c1ccccc1)c1ccc(NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C22H29N3S/c1-17(2)25(20-11-7-4-8-12-20)21-15-13-19(14-16-21)24-22(26)23-18-9-5-3-6-10-18/h4,7-8,11-18H,3,5-6,9-10H2,1-2H3,(H2,23,24,26)
InChIKeyQUYNLCSSXSQXBF-UHFFFAOYSA-N
XLogP5.85
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclohexyl-3-[4-[ethyl(propan-2-yl)amino]phenyl]thiourea
CID 7941710
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079
1-cyclohexyl-3-[(1S)-1-phenylethyl]thiourea
CID 724020
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 2373479
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
1-cyclohexyl-3-(3-phenylphenyl)thiourea
CID 57392119
1-cyclohexyl-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678760
1-(4-hydroxycyclohexyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8627679
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea (CID 23795770) is 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea is CC(C)N(c1ccccc1)c1ccc(NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea?
The InChIKey is QUYNLCSSXSQXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-17(2)25(20-11-7-4-8-12-20)21-15-13-19(14-16-21)24-22(26)23-18-9-5-3-6-10-18/h4,7-8,11-18H,3,5-6,9-10H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea?
1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea has a molecular weight of 367.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea is sourced from PubChem (CID 23795770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).