2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide

C13H15ClN4O3S — CID 9283808

IUPAC2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
SMILESCN(CC(=O)NC1CC1)C(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN4O3S/c1-17(7-12(19)15-8-2-3-8)13(22)16-11-6-9(18(20)21)4-5-10(11)14/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,16,22)
InChIKeyDVEAAVWJAYITKS-UHFFFAOYSA-N
MW342.81 g/mol
LogP2.16
Rot. Bonds5

About 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide

2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide (PubChem CID 9283808) has the molecular formula C13H15ClN4O3S and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
PubChem CID9283808
Molecular FormulaC13H15ClN4O3S
Molecular Weight342.81 g/mol
Exact Mass342.06
IUPAC Name2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
SMILESCN(CC(=O)NC1CC1)C(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN4O3S/c1-17(7-12(19)15-8-2-3-8)13(22)16-11-6-9(18(20)21)4-5-10(11)14/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,16,22)
InChIKeyDVEAAVWJAYITKS-UHFFFAOYSA-N
XLogP2.16
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200
1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095178
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 7815371
3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 7504102
N-(2-chloro-5-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60648529
2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
CID 79117755
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
N-cyclopropyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 27015551
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide (CID 9283808) is 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide is CN(CC(=O)NC1CC1)C(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide?
The InChIKey is DVEAAVWJAYITKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3S/c1-17(7-12(19)15-8-2-3-8)13(22)16-11-6-9(18(20)21)4-5-10(11)14/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,16,22).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide?
2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide has a molecular weight of 342.81 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide is sourced from PubChem (CID 9283808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).