1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea

C18H27N3S — CID 4311510

IUPAC1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea
SMILESCCC(C)(C)C1CCC(=NNC(=S)Nc2ccccc2)CC1
InChIInChI=1S/C18H27N3S/c1-4-18(2,3)14-10-12-16(13-11-14)20-21-17(22)19-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,19,21,22)/b20-16-
InChIKeyQNSVGXBALOLKTR-SILNSSARSA-N
MW317.50 g/mol
LogP4.96
Rot. Bonds4

About 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea

1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea (PubChem CID 4311510) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea
PubChem CID4311510
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea
SMILESCCC(C)(C)C1CCC(=NNC(=S)Nc2ccccc2)CC1
InChIInChI=1S/C18H27N3S/c1-4-18(2,3)14-10-12-16(13-11-14)20-21-17(22)19-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,19,21,22)/b20-16-
InChIKeyQNSVGXBALOLKTR-SILNSSARSA-N
XLogP4.96
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea?
The IUPAC name of 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea (CID 4311510) is 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea is CCC(C)(C)C1CCC(=NNC(=S)Nc2ccccc2)CC1.
What is the InChIKey of 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea?
The InChIKey is QNSVGXBALOLKTR-SILNSSARSA-N. The full InChI is InChI=1S/C18H27N3S/c1-4-18(2,3)14-10-12-16(13-11-14)20-21-17(22)19-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,19,21,22)/b20-16-.
What are the key properties of 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea?
1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea has a molecular weight of 317.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-phenylthiourea is sourced from PubChem (CID 4311510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).