1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea

C14H17N3OS2 — CID 4677340

IUPAC1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea
SMILESCCCCNC(=S)NNC(=O)c1csc2ccccc12
InChIInChI=1S/C14H17N3OS2/c1-2-3-8-15-14(19)17-16-13(18)11-9-20-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyXCCJUOKMJHPDBO-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.81
Rot. Bonds4

About 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea

1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea (PubChem CID 4677340) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea
PubChem CID4677340
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea
SMILESCCCCNC(=S)NNC(=O)c1csc2ccccc12
InChIInChI=1S/C14H17N3OS2/c1-2-3-8-15-14(19)17-16-13(18)11-9-20-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyXCCJUOKMJHPDBO-UHFFFAOYSA-N
XLogP2.81
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea 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-(1-benzothiophene-3-carbonylamino)-3-butylthiourea?
The IUPAC name of 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea (CID 4677340) is 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea?
The canonical SMILES for 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea is CCCCNC(=S)NNC(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea?
The InChIKey is XCCJUOKMJHPDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-2-3-8-15-14(19)17-16-13(18)11-9-20-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea?
1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea has a molecular weight of 307.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-3-carbonylamino)-3-butylthiourea is sourced from PubChem (CID 4677340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).