1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea

C16H10Cl2N4O3S2 — CID 11189914

IUPAC1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1sc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C16H10Cl2N4O3S2/c17-8-5-6-12-9(7-8)13(18)14(27-12)15(23)20-21-16(26)19-10-3-1-2-4-11(10)22(24)25/h1-7H,(H,20,23)(H2,19,21,26)
InChIKeyOCDLRXACRDZMLL-UHFFFAOYSA-N
MW441.32 g/mol
LogP4.75
Rot. Bonds3

About 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea

1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea (PubChem CID 11189914) has the molecular formula C16H10Cl2N4O3S2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
PubChem CID11189914
Molecular FormulaC16H10Cl2N4O3S2
Molecular Weight441.32 g/mol
Exact Mass439.96
IUPAC Name1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1sc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C16H10Cl2N4O3S2/c17-8-5-6-12-9(7-8)13(18)14(27-12)15(23)20-21-16(26)19-10-3-1-2-4-11(10)22(24)25/h1-7H,(H,20,23)(H2,19,21,26)
InChIKeyOCDLRXACRDZMLL-UHFFFAOYSA-N
XLogP4.75
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 11775140
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
3,4-dichloro-N-(2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2933416
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide
CID 3136982
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
CID 2893881

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea (CID 11189914) is 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea is O=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1sc2ccc(Cl)cc2c1Cl.
What is the InChIKey of 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea?
The InChIKey is OCDLRXACRDZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O3S2/c17-8-5-6-12-9(7-8)13(18)14(27-12)15(23)20-21-16(26)19-10-3-1-2-4-11(10)22(24)25/h1-7H,(H,20,23)(H2,19,21,26).
What are the key properties of 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea?
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea has a molecular weight of 441.32 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 11189914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).