1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea

C12H16ClN3OS2 — CID 969985

IUPAC1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C12H16ClN3OS2/c13-10-7-6-9(19-10)11(17)15-16-12(18)14-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,15,17)(H2,14,16,18)
InChIKeyVUEZHYGLTVMWDT-UHFFFAOYSA-N
MW317.87 g/mol
LogP2.84
Rot. Bonds2

About 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea

1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea (PubChem CID 969985) has the molecular formula C12H16ClN3OS2 and a molecular weight of 317.87 g/mol. Its IUPAC name is 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea
PubChem CID969985
Molecular FormulaC12H16ClN3OS2
Molecular Weight317.87 g/mol
Exact Mass317.04
IUPAC Name1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C12H16ClN3OS2/c13-10-7-6-9(19-10)11(17)15-16-12(18)14-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,15,17)(H2,14,16,18)
InChIKeyVUEZHYGLTVMWDT-UHFFFAOYSA-N
XLogP2.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.87
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea (CID 969985) is 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea is O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea?
The InChIKey is VUEZHYGLTVMWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS2/c13-10-7-6-9(19-10)11(17)15-16-12(18)14-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,15,17)(H2,14,16,18).
What are the key properties of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea?
1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea has a molecular weight of 317.87 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-cyclohexylthiourea is sourced from PubChem (CID 969985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).