carbamothioic S-acid;O-cyclohexyl carbamothioate

C8H16N2O2S2 — CID 174527740

IUPACcarbamothioic S-acid;O-cyclohexyl carbamothioate
SMILESNC(=O)S.NC(=S)OC1CCCCC1
InChIInChI=1S/C7H13NOS.CH3NOS/c8-7(10)9-6-4-2-1-3-5-6;2-1(3)4/h6H,1-5H2,(H2,8,10);(H3,2,3,4)
InChIKeyYKLAVINPXOPKNX-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.57
Rot. Bonds1

About carbamothioic S-acid;O-cyclohexyl carbamothioate

carbamothioic S-acid;O-cyclohexyl carbamothioate (PubChem CID 174527740) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is carbamothioic S-acid;O-cyclohexyl carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-cyclohexyl carbamothioate
PubChem CID174527740
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Namecarbamothioic S-acid;O-cyclohexyl carbamothioate
SMILESNC(=O)S.NC(=S)OC1CCCCC1
InChIInChI=1S/C7H13NOS.CH3NOS/c8-7(10)9-6-4-2-1-3-5-6;2-1(3)4/h6H,1-5H2,(H2,8,10);(H3,2,3,4)
InChIKeyYKLAVINPXOPKNX-UHFFFAOYSA-N
XLogP1.57
TPSA78.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbamothioic S-acid;O-cyclohexyl carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-cyclohexyl carbamothioate?
The IUPAC name of carbamothioic S-acid;O-cyclohexyl carbamothioate (CID 174527740) is carbamothioic S-acid;O-cyclohexyl carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-cyclohexyl carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-cyclohexyl carbamothioate is NC(=O)S.NC(=S)OC1CCCCC1.
What is the InChIKey of carbamothioic S-acid;O-cyclohexyl carbamothioate?
The InChIKey is YKLAVINPXOPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS.CH3NOS/c8-7(10)9-6-4-2-1-3-5-6;2-1(3)4/h6H,1-5H2,(H2,8,10);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-cyclohexyl carbamothioate?
carbamothioic S-acid;O-cyclohexyl carbamothioate has a molecular weight of 236.36 g/mol, XLogP of 1.57, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-cyclohexyl carbamothioate is sourced from PubChem (CID 174527740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).