1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea

C14H13N3O3S — CID 91084948

IUPAC1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea
SMILESCc1cccc(NC(=O)NSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13N3O3S/c1-10-3-2-4-11(9-10)15-14(18)16-21-13-7-5-12(6-8-13)17(19)20/h2-9H,1H3,(H2,15,16,18)
InChIKeyYDCSUPHJAJHWRM-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.73
Rot. Bonds4

About 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea

1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea (PubChem CID 91084948) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea
PubChem CID91084948
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea
SMILESCc1cccc(NC(=O)NSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13N3O3S/c1-10-3-2-4-11(9-10)15-14(18)16-21-13-7-5-12(6-8-13)17(19)20/h2-9H,1H3,(H2,15,16,18)
InChIKeyYDCSUPHJAJHWRM-UHFFFAOYSA-N
XLogP3.73
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.73
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide
CID 4513664
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42765986
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
CID 1317603

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea?
The IUPAC name of 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea (CID 91084948) is 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea?
The canonical SMILES for 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea is Cc1cccc(NC(=O)NSc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea?
The InChIKey is YDCSUPHJAJHWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-10-3-2-4-11(9-10)15-14(18)16-21-13-7-5-12(6-8-13)17(19)20/h2-9H,1H3,(H2,15,16,18).
What are the key properties of 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea?
1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea has a molecular weight of 303.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(4-nitrophenyl)sulfanylurea is sourced from PubChem (CID 91084948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).