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

C12H14ClN3O4S2 — CID 7504102

IUPAC3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
SMILESCN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClN3O4S2/c1-15(9-4-5-22(19,20)7-9)12(21)14-11-6-8(16(17)18)2-3-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,14,21)/t9-/m1/s1
InChIKeyLXPQFYALKYLRPP-SECBINFHSA-N
MW363.85 g/mol
LogP2.06
Rot. Bonds3

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

3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea (PubChem CID 7504102) has the molecular formula C12H14ClN3O4S2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
PubChem CID7504102
Molecular FormulaC12H14ClN3O4S2
Molecular Weight363.85 g/mol
Exact Mass363.01
IUPAC Name3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
SMILESCN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClN3O4S2/c1-15(9-4-5-22(19,20)7-9)12(21)14-11-6-8(16(17)18)2-3-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,14,21)/t9-/m1/s1
InChIKeyLXPQFYALKYLRPP-SECBINFHSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24682203
N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108513508
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
N-(2-chloro-5-nitrophenyl)-N'-cyclohexyl-N'-methyloxamide
CID 108503669
2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
CID 9283808
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
CID 9274354
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea (CID 7504102) is 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea is CN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The InChIKey is LXPQFYALKYLRPP-SECBINFHSA-N. The full InChI is InChI=1S/C12H14ClN3O4S2/c1-15(9-4-5-22(19,20)7-9)12(21)14-11-6-8(16(17)18)2-3-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,14,21)/t9-/m1/s1.
What are the key properties of 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea has a molecular weight of 363.85 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea is sourced from PubChem (CID 7504102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).