N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide

C16H15N3O4S — CID 4999938

IUPACN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C16H15N3O4S/c1-9-5-10(2)7-11(6-9)15(21)18-16(24)17-13-8-12(19(22)23)3-4-14(13)20/h3-8,20H,1-2H3,(H2,17,18,21,24)
InChIKeyCGWBCAQMXJFWBU-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.04
Rot. Bonds3

About N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 4999938) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID4999938
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C16H15N3O4S/c1-9-5-10(2)7-11(6-9)15(21)18-16(24)17-13-8-12(19(22)23)3-4-14(13)20/h3-8,20H,1-2H3,(H2,17,18,21,24)
InChIKeyCGWBCAQMXJFWBU-UHFFFAOYSA-N
XLogP3.04
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 3664359
N-(2-hydroxy-5-nitrophenyl)-3-nitrobenzamide
CID 3090473
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
N-(((4-Hydroxyphenyl)amino)thioxomethyl)benzamide
CID 882379
N,N'-bis(2-hydroxy-5-nitrophenyl)isophthalamide
CID 3823676
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476420
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 4471765
4-chloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4627357
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide
CID 141486908
N-(2-hydroxy-5-nitrophenyl)benzamide
CID 4258312
1-(2,4-Dichloro-benzoyl)-3-(2-hydroxy-5-nitro-phenyl)-thiourea
CID 3517770
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4470275

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 4999938) is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is CGWBCAQMXJFWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-9-5-10(2)7-11(6-9)15(21)18-16(24)17-13-8-12(19(22)23)3-4-14(13)20/h3-8,20H,1-2H3,(H2,17,18,21,24).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 345.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 4999938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).