1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea

C13H26N2S — CID 115576097

IUPAC1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)N(C)C1CCCCCC1
InChIInChI=1S/C13H26N2S/c1-11(2)10-14-13(16)15(3)12-8-6-4-5-7-9-12/h11-12H,4-10H2,1-3H3,(H,14,16)
InChIKeyOFZQEIUAZUQTOR-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.17
Rot. Bonds3

About 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea

1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea (PubChem CID 115576097) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea
PubChem CID115576097
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)N(C)C1CCCCCC1
InChIInChI=1S/C13H26N2S/c1-11(2)10-14-13(16)15(3)12-8-6-4-5-7-9-12/h11-12H,4-10H2,1-3H3,(H,14,16)
InChIKeyOFZQEIUAZUQTOR-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.17
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

3-butyl-1-cyclohexyl-1-methylthiourea
CID 43835938
1-cycloheptyl-1,3-dimethylthiourea
CID 115576089
3-amino-1-cyclopentyl-1-methylthiourea
CID 19847577
N-(2-methylpropyl)cyclooctanecarboxamide
CID 65022959
N-[cyclohexyl(methyl)carbamothioyl]cyclohexanecarboxamide
CID 4778356
1-cyclohexyl-3-(furan-2-ylmethyl)-1-methylthiourea
CID 23883035
1-cyclohexyl-3-(2-ethyl-6-propan-2-ylphenyl)-1-methylthiourea
CID 87849745
1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea
CID 18282704
N-cycloheptyl-N-methylcarbamothioyl chloride
CID 21434274
potassium N-cyclohexyl-N-methylcarbamodithioate
CID 139703213
(2R)-2-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]propanamide
CID 119331863
2-amino-N-cyclooctyl-N-methylpropanamide
CID 83630474

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea (CID 115576097) is 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)N(C)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea?
The InChIKey is OFZQEIUAZUQTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-11(2)10-14-13(16)15(3)12-8-6-4-5-7-9-12/h11-12H,4-10H2,1-3H3,(H,14,16).
What are the key properties of 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea?
1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea has a molecular weight of 242.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115576097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).