[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride

C9H10Cl2N4O3S — CID 44783895

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H9ClN4O3S.ClH/c10-6-3-5(14(16)17)1-2-7(6)13-8(15)4-18-9(11)12;/h1-3H,4H2,(H3,11,12)(H,13,15);1H
InChIKeyUHRKQQBRTFOABP-UHFFFAOYSA-N
MW325.18 g/mol
LogP2.24
Rot. Bonds4

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride (PubChem CID 44783895) has the molecular formula C9H10Cl2N4O3S and a molecular weight of 325.18 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
PubChem CID44783895
Molecular FormulaC9H10Cl2N4O3S
Molecular Weight325.18 g/mol
Exact Mass323.99
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H9ClN4O3S.ClH/c10-6-3-5(14(16)17)1-2-7(6)13-8(15)4-18-9(11)12;/h1-3H,4H2,(H3,11,12)(H,13,15);1H
InChIKeyUHRKQQBRTFOABP-UHFFFAOYSA-N
XLogP2.24
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dichloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3792540
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 18543578
N-(2-chloro-4-nitrophenyl)-4-hydroxybutanamide
CID 79200065
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
2-(5-amino-2-pyridinyl)-N-(2-chloro-4-nitrophenyl)acetamide
CID 107337756
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride (CID 44783895) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride?
The InChIKey is UHRKQQBRTFOABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O3S.ClH/c10-6-3-5(14(16)17)1-2-7(6)13-8(15)4-18-9(11)12;/h1-3H,4H2,(H3,11,12)(H,13,15);1H.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride has a molecular weight of 325.18 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride is sourced from PubChem (CID 44783895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).