1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea

C13H19N3OS2 — CID 1231795

IUPAC1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1
InChIInChI=1S/C13H19N3OS2/c1-9-7-10(8-19-9)12(17)15-16-13(18)14-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyBYXQYPZYILPCEZ-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.50
Rot. Bonds2

About 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea

1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea (PubChem CID 1231795) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
PubChem CID1231795
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1
InChIInChI=1S/C13H19N3OS2/c1-9-7-10(8-19-9)12(17)15-16-13(18)14-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyBYXQYPZYILPCEZ-UHFFFAOYSA-N
XLogP2.50
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.50
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-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea (CID 1231795) is 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea is Cc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1.
What is the InChIKey of 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is BYXQYPZYILPCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-9-7-10(8-19-9)12(17)15-16-13(18)14-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea?
1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 297.45 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 1231795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).