5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide

C13H10ClN5O4S — CID 35572798

IUPAC5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
SMILESCSc1ncc(Cl)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10ClN5O4S/c1-24-13-15-6-8(14)10(16-13)12(21)18-17-11(20)7-4-2-3-5-9(7)19(22)23/h2-6H,1H3,(H,17,20)(H,18,21)
InChIKeyRDBJMFFIZGNWDF-UHFFFAOYSA-N
MW367.77 g/mol
LogP1.83
Rot. Bonds4

About 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide

5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide (PubChem CID 35572798) has the molecular formula C13H10ClN5O4S and a molecular weight of 367.77 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
PubChem CID35572798
Molecular FormulaC13H10ClN5O4S
Molecular Weight367.77 g/mol
Exact Mass367.01
IUPAC Name5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
SMILESCSc1ncc(Cl)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10ClN5O4S/c1-24-13-15-6-8(14)10(16-13)12(21)18-17-11(20)7-4-2-3-5-9(7)19(22)23/h2-6H,1H3,(H,17,20)(H,18,21)
InChIKeyRDBJMFFIZGNWDF-UHFFFAOYSA-N
XLogP1.83
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.77
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N'-(2-nitrobenzoyl)-2-propylsulfanylpyrimidine-4-carbohydrazide
CID 35572796
5-chloro-N'-(2,4-dimethylbenzoyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43036852
5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
CID 35572801
2,4-dichloro-N'-(2-nitrobenzoyl)benzohydrazide
CID 4507508
[(2-nitrobenzoyl)amino]urea
CID 61061190
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
N'-(2-nitrobenzoyl)pyrazine-2-carbohydrazide
CID 3127347
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
4-chloro-N'-(2-methoxybenzoyl)-2-methylsulfanylpyrimidine-5-carbohydrazide
CID 18858823
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
N-(3-chloro-2-pyridinyl)-2-nitrobenzamide
CID 113347276

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide?
The IUPAC name of 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide (CID 35572798) is 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide?
The canonical SMILES for 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide is CSc1ncc(Cl)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide?
The InChIKey is RDBJMFFIZGNWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O4S/c1-24-13-15-6-8(14)10(16-13)12(21)18-17-11(20)7-4-2-3-5-9(7)19(22)23/h2-6H,1H3,(H,17,20)(H,18,21).
What are the key properties of 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide?
5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide has a molecular weight of 367.77 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide is sourced from PubChem (CID 35572798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).