1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea

C14H13N3O2S2 — CID 2956868

IUPAC1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
SMILESCSc1ccccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O2S2/c1-21-13-5-3-2-4-12(13)16-14(20)15-10-6-8-11(9-7-10)17(18)19/h2-9H,1H3,(H2,15,16,20)
InChIKeyWQYXOKABOUBCFS-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.13
Rot. Bonds4

About 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea

1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea (PubChem CID 2956868) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
PubChem CID2956868
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
SMILESCSc1ccccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O2S2/c1-21-13-5-3-2-4-12(13)16-14(20)15-10-6-8-11(9-7-10)17(18)19/h2-9H,1H3,(H2,15,16,20)
InChIKeyWQYXOKABOUBCFS-UHFFFAOYSA-N
XLogP4.13
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2207406
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
CID 168953653
N-(2-methylsulfanylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632387
N-(4-nitrophenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108513105
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
CID 61042259

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea (CID 2956868) is 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea is CSc1ccccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea?
The InChIKey is WQYXOKABOUBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-21-13-5-3-2-4-12(13)16-14(20)15-10-6-8-11(9-7-10)17(18)19/h2-9H,1H3,(H2,15,16,20).
What are the key properties of 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea?
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea has a molecular weight of 319.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2956868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).