1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea

C15H14N6OS — CID 22943071

IUPAC1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2cccc(-n3[nH]nnc3=S)c2)c1
InChIInChI=1S/C15H14N6OS/c1-10-4-2-5-11(8-10)16-14(22)17-12-6-3-7-13(9-12)21-15(23)18-19-20-21/h2-9H,1H3,(H2,16,17,22)(H,18,20,23)
InChIKeyFOZJXZXWGYWMJX-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.28
Rot. Bonds3

About 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea

1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea (PubChem CID 22943071) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea
PubChem CID22943071
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC Name1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2cccc(-n3[nH]nnc3=S)c2)c1
InChIInChI=1S/C15H14N6OS/c1-10-4-2-5-11(8-10)16-14(22)17-12-6-3-7-13(9-12)21-15(23)18-19-20-21/h2-9H,1H3,(H2,16,17,22)(H,18,20,23)
InChIKeyFOZJXZXWGYWMJX-UHFFFAOYSA-N
XLogP3.28
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
CID 54488391
N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 161247333
2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid
CID 22895435
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
CID 20612964
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]benzamide
CID 117076261
2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid
CID 12038853
1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid
CID 58859011

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea (CID 22943071) is 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea is Cc1cccc(NC(=O)Nc2cccc(-n3[nH]nnc3=S)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea?
The InChIKey is FOZJXZXWGYWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-10-4-2-5-11(8-10)16-14(22)17-12-6-3-7-13(9-12)21-15(23)18-19-20-21/h2-9H,1H3,(H2,16,17,22)(H,18,20,23).
What are the key properties of 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea?
1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea has a molecular weight of 326.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 22943071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).