1,1,3-tricyclohexyl-3-methylthiourea

C20H36N2S — CID 19875510

IUPAC1,1,3-tricyclohexyl-3-methylthiourea
SMILESCN(C(=S)N(C1CCCCC1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H36N2S/c1-21(17-11-5-2-6-12-17)20(23)22(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h17-19H,2-16H2,1H3
InChIKeyDCKUGBMHBROUQS-UHFFFAOYSA-N
MW336.59 g/mol
LogP5.50
Rot. Bonds3

About 1,1,3-tricyclohexyl-3-methylthiourea

1,1,3-tricyclohexyl-3-methylthiourea (PubChem CID 19875510) has the molecular formula C20H36N2S and a molecular weight of 336.59 g/mol. Its IUPAC name is 1,1,3-tricyclohexyl-3-methylthiourea.

Molecular Properties

Compound Name1,1,3-tricyclohexyl-3-methylthiourea
PubChem CID19875510
Molecular FormulaC20H36N2S
Molecular Weight336.59 g/mol
Exact Mass336.26
IUPAC Name1,1,3-tricyclohexyl-3-methylthiourea
SMILESCN(C(=S)N(C1CCCCC1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H36N2S/c1-21(17-11-5-2-6-12-17)20(23)22(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h17-19H,2-16H2,1H3
InChIKeyDCKUGBMHBROUQS-UHFFFAOYSA-N
XLogP5.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-Tricyclohexylthiourea
CID 3910253
1,5-Dicyclohexyl-3-ethyl-1,3,5-triazinane-2-thione
CID 10380651
1,1,3,3-Tetracyclohexylthiourea
CID 12935848
1,3-Dibutyl-5-cyclohexyl-1,3,5-triazinane-2-thione
CID 14070321
N,N'-dicyclohexyl-N,N'-diethylmethanediamine
CID 15930828
[1-[[cyclohexyl(propyl)carbamothioyl]disulfanyl]cyclohexyl]sulfanyl N-cyclohexyl-N-propylcarbamodithioate
CID 21513632
1,1,3,3-Tetrabutyl-5,5-dicyclohexyl-1,3,5-triazinane-1,3,5-triium-2-thione
CID 57034173
N,N'-dicyclohexyl-N,N'-di(propan-2-yl)methanediamine
CID 59360796
Cyclohexyl-[1-[cyclohexyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 67368734
Cyclohexyl-[1-[cyclohexyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 68604997
1-N,1-N,1-N',1-N'-tetracyclohexylbutane-1,1-diamine
CID 140130242
1-N,1-N,1-N',1-N'-tetracyclohexylpentane-1,1-diamine
CID 140130244

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tricyclohexyl-3-methylthiourea?
The IUPAC name of 1,1,3-tricyclohexyl-3-methylthiourea (CID 19875510) is 1,1,3-tricyclohexyl-3-methylthiourea.
What is the SMILES notation for 1,1,3-tricyclohexyl-3-methylthiourea?
The canonical SMILES for 1,1,3-tricyclohexyl-3-methylthiourea is CN(C(=S)N(C1CCCCC1)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1,3-tricyclohexyl-3-methylthiourea?
The InChIKey is DCKUGBMHBROUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2S/c1-21(17-11-5-2-6-12-17)20(23)22(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h17-19H,2-16H2,1H3.
What are the key properties of 1,1,3-tricyclohexyl-3-methylthiourea?
1,1,3-tricyclohexyl-3-methylthiourea has a molecular weight of 336.59 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tricyclohexyl-3-methylthiourea is sourced from PubChem (CID 19875510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).