3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea

C13H17ClN4O4S2 — CID 9284009

IUPAC3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)N(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN4O4S2/c1-16(2)17(10-5-6-24(21,22)8-10)13(23)15-12-7-9(18(19)20)3-4-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,23)/t10-/m1/s1
InChIKeyNBVATBTZVWFLEZ-SNVBAGLBSA-N
MW392.89 g/mol
LogP1.91
Rot. Bonds4

About 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea

3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 9284009) has the molecular formula C13H17ClN4O4S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID9284009
Molecular FormulaC13H17ClN4O4S2
Molecular Weight392.89 g/mol
Exact Mass392.04
IUPAC Name3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)N(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN4O4S2/c1-16(2)17(10-5-6-24(21,22)8-10)13(23)15-12-7-9(18(19)20)3-4-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,23)/t10-/m1/s1
InChIKeyNBVATBTZVWFLEZ-SNVBAGLBSA-N
XLogP1.91
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 7504102
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
CID 8600062
N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108513508
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
CID 9283990
3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
CID 9283808
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24682203
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (CID 9284009) is 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is CN(C)N(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is NBVATBTZVWFLEZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN4O4S2/c1-16(2)17(10-5-6-24(21,22)8-10)13(23)15-12-7-9(18(19)20)3-4-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,23)/t10-/m1/s1.
What are the key properties of 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 392.89 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 9284009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).