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

C14H17N3OS2 — CID 21157628

IUPAC1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea
SMILESCCCCN(NC(=O)c1csc2ccccc12)C(N)=S
InChIInChI=1S/C14H17N3OS2/c1-2-3-8-17(14(15)19)16-13(18)11-9-20-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H2,15,19)(H,16,18)
InChIKeyPAHMVDDXKRAXCS-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.89
Rot. Bonds4

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

1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea (PubChem CID 21157628) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea
PubChem CID21157628
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea
SMILESCCCCN(NC(=O)c1csc2ccccc12)C(N)=S
InChIInChI=1S/C14H17N3OS2/c1-2-3-8-17(14(15)19)16-13(18)11-9-20-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H2,15,19)(H,16,18)
InChIKeyPAHMVDDXKRAXCS-UHFFFAOYSA-N
XLogP2.89
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
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-(1-benzothiophene-3-carbonylamino)-1-butylthiourea?
The IUPAC name of 1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea (CID 21157628) is 1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea?
The canonical SMILES for 1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea is CCCCN(NC(=O)c1csc2ccccc12)C(N)=S.
What is the InChIKey of 1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea?
The InChIKey is PAHMVDDXKRAXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-2-3-8-17(14(15)19)16-13(18)11-9-20-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3,(H2,15,19)(H,16,18).
What are the key properties of 1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea?
1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea has a molecular weight of 307.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea is sourced from PubChem (CID 21157628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).