N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide

C17H17N3O5S — CID 17142648

IUPACN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C17H17N3O5S/c1-10(2)25-13-5-3-4-11(8-13)16(22)19-17(26)18-14-7-6-12(20(23)24)9-15(14)21/h3-10,21H,1-2H3,(H2,18,19,22,26)
InChIKeyCQARDHXITLGYOV-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.21
Rot. Bonds5

About N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide

N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142648) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142648
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C17H17N3O5S/c1-10(2)25-13-5-3-4-11(8-13)16(22)19-17(26)18-14-7-6-12(20(23)24)9-15(14)21/h3-10,21H,1-2H3,(H2,18,19,22,26)
InChIKeyCQARDHXITLGYOV-UHFFFAOYSA-N
XLogP3.21
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 2898707
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
CID 17175537
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982057
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 1339102
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142646
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142648) is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)c1.
What is the InChIKey of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is CQARDHXITLGYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-10(2)25-13-5-3-4-11(8-13)16(22)19-17(26)18-14-7-6-12(20(23)24)9-15(14)21/h3-10,21H,1-2H3,(H2,18,19,22,26).
What are the key properties of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 375.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).