1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea

C14H12ClN3O2S — CID 17283738

IUPAC1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H12ClN3O2S/c1-9-2-4-10(5-3-9)16-14(21)17-13-8-11(18(19)20)6-7-12(13)15/h2-8H,1H3,(H2,16,17,21)
InChIKeyBREVPEMQXBJJKE-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.37
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea

1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea (PubChem CID 17283738) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
PubChem CID17283738
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H12ClN3O2S/c1-9-2-4-10(5-3-9)16-14(21)17-13-8-11(18(19)20)6-7-12(13)15/h2-8H,1H3,(H2,16,17,21)
InChIKeyBREVPEMQXBJJKE-UHFFFAOYSA-N
XLogP4.37
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 2621126
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687540
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea (CID 17283738) is 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea?
The InChIKey is BREVPEMQXBJJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-9-2-4-10(5-3-9)16-14(21)17-13-8-11(18(19)20)6-7-12(13)15/h2-8H,1H3,(H2,16,17,21).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea?
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea has a molecular weight of 321.79 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 17283738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).