1,3-dicyclohexylthiourea

C13H24N2S — CID 727200

IUPAC1,3-dicyclohexylthiourea
SMILESS=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
InChIKeyKAJICSGLHKRDLN-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.12
Rot. Bonds2

About 1,3-dicyclohexylthiourea

1,3-dicyclohexylthiourea (PubChem CID 727200) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 1,3-dicyclohexylthiourea.

Molecular Properties

Compound Name1,3-dicyclohexylthiourea
PubChem CID727200
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name1,3-dicyclohexylthiourea
SMILESS=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
InChIKeyKAJICSGLHKRDLN-UHFFFAOYSA-N
XLogP3.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexylthiourea
CID 1471603
N-cyclohexylpiperidine-1-carbothioamide
CID 2725476
1-Cyclohexyl-3-[2-(dimethylamino)ethyl]thiourea
CID 2207101
3-Cyclohexyl-1,1-bis(2-methylpropyl)thiourea
CID 724237
1-Cyclohexyl-3-methylthiourea
CID 2725495
Carbamodithioic acid, cyclohexyl-, compd. with cyclohexanamine (1:1)
CID 3032686
(Cyclohexylamino)(2-ethylpiperidyl)methane-1-thione
CID 4534164
Dimethylzyklohexylthioharnstoff
CID 708395
3-Cyclohexyl-1,1-diethylthiourea
CID 727203
5-Cyclohexyl-1,3,5-triazinane-2-thione
CID 775005
N-cyclohexylpyrrolidine-1-carbothioamide
CID 797677
1-Cyclohexyl-1,3-diazinane-2-thione
CID 2806812

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexylthiourea?
The IUPAC name of 1,3-dicyclohexylthiourea (CID 727200) is 1,3-dicyclohexylthiourea.
What is the SMILES notation for 1,3-dicyclohexylthiourea?
The canonical SMILES for 1,3-dicyclohexylthiourea is S=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1,3-dicyclohexylthiourea?
The InChIKey is KAJICSGLHKRDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16).
What are the key properties of 1,3-dicyclohexylthiourea?
1,3-dicyclohexylthiourea has a molecular weight of 240.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexylthiourea is sourced from PubChem (CID 727200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).