1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

C12H14ClN3O4S2 — CID 7945369

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESC[C@]1(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClN3O4S2/c1-12(4-5-22(19,20)7-12)15-11(21)14-10-6-8(16(17)18)2-3-9(10)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15,21)/t12-/m0/s1
InChIKeyBNVBFSFZKSDOGF-LBPRGKRZSA-N
MW363.85 g/mol
LogP2.11
Rot. Bonds3

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

1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 7945369) has the molecular formula C12H14ClN3O4S2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
PubChem CID7945369
Molecular FormulaC12H14ClN3O4S2
Molecular Weight363.85 g/mol
Exact Mass363.01
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESC[C@]1(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClN3O4S2/c1-12(4-5-22(19,20)7-12)15-11(21)14-10-6-8(16(17)18)2-3-9(10)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15,21)/t12-/m0/s1
InChIKeyBNVBFSFZKSDOGF-LBPRGKRZSA-N
XLogP2.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.11
H-Bond Donors ≤ 52
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

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)thiourea
CID 3753811
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea
CID 3790980
1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7041338
1-(2,4-dinitrophenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496109
1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 3754356
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 7504102
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (CID 7945369) is 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is C[C@]1(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is BNVBFSFZKSDOGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14ClN3O4S2/c1-12(4-5-22(19,20)7-12)15-11(21)14-10-6-8(16(17)18)2-3-9(10)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15,21)/t12-/m0/s1.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 363.85 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 7945369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).