1,1,3-tricyclohexylthiourea

C19H34N2S — CID 3910253

IUPAC1,1,3-tricyclohexylthiourea
SMILESS=C(NC1CCCCC1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H34N2S/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2,(H,20,22)
InChIKeyMZRATIPJHWLMQH-UHFFFAOYSA-N
MW322.56 g/mol
LogP5.16
Rot. Bonds3

About 1,1,3-tricyclohexylthiourea

1,1,3-tricyclohexylthiourea (PubChem CID 3910253) has the molecular formula C19H34N2S and a molecular weight of 322.56 g/mol. Its IUPAC name is 1,1,3-tricyclohexylthiourea.

Molecular Properties

Compound Name1,1,3-tricyclohexylthiourea
PubChem CID3910253
Molecular FormulaC19H34N2S
Molecular Weight322.56 g/mol
Exact Mass322.24
IUPAC Name1,1,3-tricyclohexylthiourea
SMILESS=C(NC1CCCCC1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H34N2S/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2,(H,20,22)
InChIKeyMZRATIPJHWLMQH-UHFFFAOYSA-N
XLogP5.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dicyclohexylthiourea
CID 727200
N-cyclohexylpiperidine-1-carbothioamide
CID 2725476
N,4-dicyclohexyl-1-piperazinecarbothioamide
CID 2223853
(Cyclohexylamino)({3-[4-(3-{[(cyclohexylamino)thioxomethyl]amino}propyl)pipera zinyl]propyl}amino)methane-1-thione
CID 4380251
3-Cyclohexyl-1,1-diethylthiourea
CID 727203
1,1-Dicyclohexyl-3-methylthiourea
CID 3774934
(Dicyclohexylamino)(butylamino)methane-1-thione
CID 5219078
N,N'-bis[(dicyclohexylamino)methyl]ethanedithioamide
CID 5028247
1,5-Dicyclohexyl-1,3,5-triazinane-2-thione
CID 950747
(Dicyclohexylamino)[(2-methylpropyl)amino]methane-1-thione
CID 1527664
N,N'-dicyclohexylpiperazine-1,4-dicarbothioamide
CID 5073312
N'-Cyclohexylthiocarbamoyl-N-1,4'bipiperidine
CID 9995494

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tricyclohexylthiourea?
The IUPAC name of 1,1,3-tricyclohexylthiourea (CID 3910253) is 1,1,3-tricyclohexylthiourea.
What is the SMILES notation for 1,1,3-tricyclohexylthiourea?
The canonical SMILES for 1,1,3-tricyclohexylthiourea is S=C(NC1CCCCC1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1,3-tricyclohexylthiourea?
The InChIKey is MZRATIPJHWLMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2S/c22-19(20-16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2,(H,20,22).
What are the key properties of 1,1,3-tricyclohexylthiourea?
1,1,3-tricyclohexylthiourea has a molecular weight of 322.56 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tricyclohexylthiourea is sourced from PubChem (CID 3910253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).