1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea

C12H13N3OS2 — CID 22301185

IUPAC1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea
SMILESCCN(NC(=O)c1csc2ccccc12)C(N)=S
InChIInChI=1S/C12H13N3OS2/c1-2-15(12(13)17)14-11(16)9-7-18-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H2,13,17)(H,14,16)
InChIKeyWRZXICFPTDLMRP-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.11
Rot. Bonds2

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

1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea (PubChem CID 22301185) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea
PubChem CID22301185
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea
SMILESCCN(NC(=O)c1csc2ccccc12)C(N)=S
InChIInChI=1S/C12H13N3OS2/c1-2-15(12(13)17)14-11(16)9-7-18-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H2,13,17)(H,14,16)
InChIKeyWRZXICFPTDLMRP-UHFFFAOYSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.11
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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Related Compounds

1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea
CID 21157628
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
1-ethyl-1-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 22305790
N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 13058563
N-[3-(methylamino)propyl]-1-benzothiophene-3-carboxamide
CID 55012748
ethyl 1-benzothiophene-3-carboxylate
CID 898679
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518
N-(2-methylsulfonylethyl)-1-benzothiophene-3-carboxamide
CID 60545184
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide
CID 81340322
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea?
The IUPAC name of 1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea (CID 22301185) is 1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea?
The canonical SMILES for 1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea is CCN(NC(=O)c1csc2ccccc12)C(N)=S.
What is the InChIKey of 1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea?
The InChIKey is WRZXICFPTDLMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-2-15(12(13)17)14-11(16)9-7-18-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H2,13,17)(H,14,16).
What are the key properties of 1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea?
1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea has a molecular weight of 279.39 g/mol, XLogP of 2.11, 2 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-ethylthiourea is sourced from PubChem (CID 22301185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).