1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea

C16H24N2S2 — CID 18282704

IUPAC1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea
SMILESCN(C(=S)NCCSc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H24N2S2/c1-18(14-8-4-2-5-9-14)16(19)17-12-13-20-15-10-6-3-7-11-15/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,17,19)
InChIKeyAZOYAACGYYZCQX-UHFFFAOYSA-N
MW308.52 g/mol
LogP3.92
Rot. Bonds5

About 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea

1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 18282704) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea
PubChem CID18282704
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea
SMILESCN(C(=S)NCCSc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H24N2S2/c1-18(14-8-4-2-5-9-14)16(19)17-12-13-20-15-10-6-3-7-11-15/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,17,19)
InChIKeyAZOYAACGYYZCQX-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2-phenylsulfanylethyl)cyclohexanamine
CID 78962138
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
3-butyl-1-cyclohexyl-1-methylthiourea
CID 43835938
1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9094657
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
1-cyclohexyl-3-(furan-2-ylmethyl)-1-methylthiourea
CID 23883035
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 11936534
2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978477
(1R)-1-cycloheptyl-N-(2-phenylsulfanylethyl)ethanamine
CID 81392929
N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine
CID 118584880
1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea
CID 115576097

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea (CID 18282704) is 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea is CN(C(=S)NCCSc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is AZOYAACGYYZCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-18(14-8-4-2-5-9-14)16(19)17-12-13-20-15-10-6-3-7-11-15/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,17,19).
What are the key properties of 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea?
1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 308.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 18282704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).