1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea

C16H11Cl2N3OS2 — CID 2205585

IUPAC1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cccc(Cl)c1Cl)c1csc2ccccc12
InChIInChI=1S/C16H11Cl2N3OS2/c17-11-5-3-6-12(14(11)18)19-16(23)21-20-15(22)10-8-24-13-7-2-1-4-9(10)13/h1-8H,(H,20,22)(H2,19,21,23)
InChIKeyGPXZOARCAAOWAT-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.84
Rot. Bonds2

About 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea

1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea (PubChem CID 2205585) has the molecular formula C16H11Cl2N3OS2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea
PubChem CID2205585
Molecular FormulaC16H11Cl2N3OS2
Molecular Weight396.32 g/mol
Exact Mass394.97
IUPAC Name1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cccc(Cl)c1Cl)c1csc2ccccc12
InChIInChI=1S/C16H11Cl2N3OS2/c17-11-5-3-6-12(14(11)18)19-16(23)21-20-15(22)10-8-24-13-7-2-1-4-9(10)13/h1-8H,(H,20,22)(H2,19,21,23)
InChIKeyGPXZOARCAAOWAT-UHFFFAOYSA-N
XLogP4.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetylphenyl)-1-benzothiophene-3-carboxamide
CID 60704804
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
1-(2-benzoylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19648807
N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide
CID 114298566
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
N-(2,5-dichloro-4-methylphenyl)-1-benzothiophene-3-carboxamide
CID 66596334
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
N-(2,3-dichlorophenyl)-1H-indole-3-carboxamide
CID 43399264
1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea
CID 17373493
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
N-(2-cyanophenyl)-1-benzothiophene-3-carboxamide
CID 6468576
N-(2-chloro-4-cyanophenyl)-1-benzothiophene-3-carboxamide
CID 103811101

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea?
The IUPAC name of 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea (CID 2205585) is 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea?
The canonical SMILES for 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea is O=C(NNC(=S)Nc1cccc(Cl)c1Cl)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea?
The InChIKey is GPXZOARCAAOWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3OS2/c17-11-5-3-6-12(14(11)18)19-16(23)21-20-15(22)10-8-24-13-7-2-1-4-9(10)13/h1-8H,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea?
1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea has a molecular weight of 396.32 g/mol, XLogP of 4.84, 2 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-(2,3-dichlorophenyl)thiourea is sourced from PubChem (CID 2205585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).