1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea

C17H32N2S — CID 18716766

IUPAC1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea
SMILESCN(CCC1CCCC1)C(=S)N(C)CCC1CCCC1
InChIInChI=1S/C17H32N2S/c1-18(13-11-15-7-3-4-8-15)17(20)19(2)14-12-16-9-5-6-10-16/h15-16H,3-14H2,1-2H3
InChIKeyMBWIRUJRTGRHHW-UHFFFAOYSA-N
MW296.52 g/mol
LogP4.30
Rot. Bonds6

About 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea

1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea (PubChem CID 18716766) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea.

Molecular Properties

Compound Name1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea
PubChem CID18716766
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea
SMILESCN(CCC1CCCC1)C(=S)N(C)CCC1CCCC1
InChIInChI=1S/C17H32N2S/c1-18(13-11-15-7-3-4-8-15)17(20)19(2)14-12-16-9-5-6-10-16/h15-16H,3-14H2,1-2H3
InChIKeyMBWIRUJRTGRHHW-UHFFFAOYSA-N
XLogP4.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 54.30
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-(2-cyclopentylethyl)-1,3-dimethylurea
CID 115169542
N-(2-cyclopentylethyl)-N-methyl-2-sulfanylacetamide
CID 115167537
2-cyclobutylethyl(methyl)carbamothioic S-acid
CID 115170497
1-(2-cyclobutylethyl)-1-methylurea
CID 115168733
3-[2-cyclopentylethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 115164079
2-cyano-N-(2-cyclopentylethyl)-N-methylacetamide
CID 115173391
N-(2-cyclohexylethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165847
N-(2-cyclohexylethyl)-4-hydroxy-N-methylbutanamide
CID 115163166
N-(2-cyclopropylethyl)-N-methylacetamide
CID 130751028
4-[2-cyclohexylethyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 115165295
3-amino-N-(2-cyclohexylethyl)-2-hydroxy-N-methylpropanamide
CID 115180869
3-chloro-N-(2-cyclobutylethyl)-N-methylpropanamide
CID 115162722

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea?
The IUPAC name of 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea (CID 18716766) is 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea.
What is the SMILES notation for 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea?
The canonical SMILES for 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea is CN(CCC1CCCC1)C(=S)N(C)CCC1CCCC1.
What is the InChIKey of 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea?
The InChIKey is MBWIRUJRTGRHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-18(13-11-15-7-3-4-8-15)17(20)19(2)14-12-16-9-5-6-10-16/h15-16H,3-14H2,1-2H3.
What are the key properties of 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea?
1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea has a molecular weight of 296.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-cyclopentylethyl)-1,3-dimethylthiourea is sourced from PubChem (CID 18716766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).