S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate

C16H22N2O2S — CID 22306539

IUPACS-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate
SMILESCc1ccccc1C(=O)SNC(=O)N(C)C1CCCCC1
InChIInChI=1S/C16H22N2O2S/c1-12-8-6-7-11-14(12)15(19)21-17-16(20)18(2)13-9-4-3-5-10-13/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,17,20)
InChIKeyCFCPWPPCPILGIA-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.76
Rot. Bonds2

About S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate

S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate (PubChem CID 22306539) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate
PubChem CID22306539
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameS-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate
SMILESCc1ccccc1C(=O)SNC(=O)N(C)C1CCCCC1
InChIInChI=1S/C16H22N2O2S/c1-12-8-6-7-11-14(12)15(19)21-17-16(20)18(2)13-9-4-3-5-10-13/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,17,20)
InChIKeyCFCPWPPCPILGIA-UHFFFAOYSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate?
The IUPAC name of S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate (CID 22306539) is S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate.
What is the SMILES notation for S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate?
The canonical SMILES for S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate is Cc1ccccc1C(=O)SNC(=O)N(C)C1CCCCC1.
What is the InChIKey of S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate?
The InChIKey is CFCPWPPCPILGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-8-6-7-11-14(12)15(19)21-17-16(20)18(2)13-9-4-3-5-10-13/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,17,20).
What are the key properties of S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate?
S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate has a molecular weight of 306.43 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[cyclohexyl(methyl)carbamoyl]amino] 2-methylbenzenecarbothioate is sourced from PubChem (CID 22306539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).