1-cyclohexyl-3-isocyanatothiourea

C8H13N3OS — CID 174382987

IUPAC1-cyclohexyl-3-isocyanatothiourea
SMILESO=C=NNC(=S)NC1CCCCC1
InChIInChI=1S/C8H13N3OS/c12-6-9-11-8(13)10-7-4-2-1-3-5-7/h7H,1-5H2,(H2,10,11,13)
InChIKeyDHZAKYBCNJMQFV-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.03
Rot. Bonds2

About 1-cyclohexyl-3-isocyanatothiourea

1-cyclohexyl-3-isocyanatothiourea (PubChem CID 174382987) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-cyclohexyl-3-isocyanatothiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-isocyanatothiourea
PubChem CID174382987
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name1-cyclohexyl-3-isocyanatothiourea
SMILESO=C=NNC(=S)NC1CCCCC1
InChIInChI=1S/C8H13N3OS/c12-6-9-11-8(13)10-7-4-2-1-3-5-7/h7H,1-5H2,(H2,10,11,13)
InChIKeyDHZAKYBCNJMQFV-UHFFFAOYSA-N
XLogP1.03
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-3-isocyanatothiourea 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 1-cyclohexyl-3-isocyanatothiourea?
The IUPAC name of 1-cyclohexyl-3-isocyanatothiourea (CID 174382987) is 1-cyclohexyl-3-isocyanatothiourea.
What is the SMILES notation for 1-cyclohexyl-3-isocyanatothiourea?
The canonical SMILES for 1-cyclohexyl-3-isocyanatothiourea is O=C=NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-isocyanatothiourea?
The InChIKey is DHZAKYBCNJMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c12-6-9-11-8(13)10-7-4-2-1-3-5-7/h7H,1-5H2,(H2,10,11,13).
What are the key properties of 1-cyclohexyl-3-isocyanatothiourea?
1-cyclohexyl-3-isocyanatothiourea has a molecular weight of 199.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-isocyanatothiourea is sourced from PubChem (CID 174382987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).