1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea

C16H14ClN7O2S — CID 3077098

IUPAC1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea
SMILESO=C(CSc1nnnn1-c1ccccc1)NNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN7O2S/c17-11-6-8-12(9-7-11)18-15(26)20-19-14(25)10-27-16-21-22-23-24(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,19,25)(H2,18,20,26)
InChIKeyCFRBPEAWSAFZIN-UHFFFAOYSA-N
MW403.86 g/mol
LogP2.26
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea

1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea (PubChem CID 3077098) has the molecular formula C16H14ClN7O2S and a molecular weight of 403.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea
PubChem CID3077098
Molecular FormulaC16H14ClN7O2S
Molecular Weight403.86 g/mol
Exact Mass403.06
IUPAC Name1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea
SMILESO=C(CSc1nnnn1-c1ccccc1)NNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN7O2S/c17-11-6-8-12(9-7-11)18-15(26)20-19-14(25)10-27-16-21-22-23-24(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,19,25)(H2,18,20,26)
InChIKeyCFRBPEAWSAFZIN-UHFFFAOYSA-N
XLogP2.26
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 702136
2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]thio}acetamide
CID 2223242
N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetohydrazide
CID 671673
2-[(5-amino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(3-chloro-4-fluorophenyl)acetamide
CID 1292029
N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 2997817
2-[1-(4-Chloro-phenyl)-1H-tetrazol-5-ylmethylsulfanyl]-6-methyl-pyrimidin-4-ol
CID 135497941
6-Amino-2-[1-(4-chloro-phenyl)-1H-tetrazol-5-ylmethylsulfanyl]-pyrimidin-4-ol
CID 135498038
1-phenyl-3-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 16419713
Acetic acid, ((1-phenyl-1H-tetrazol-5-yl)thio)-, 2-((phenylamino)thioxomethyl)hydrazide
CID 3077099
2-{[1-(3-chlorophenyl)-1H-tetraazol-5-yl]thio}acetamide
CID 833722
ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2610226

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea (CID 3077098) is 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea is O=C(CSc1nnnn1-c1ccccc1)NNC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea?
The InChIKey is CFRBPEAWSAFZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O2S/c17-11-6-8-12(9-7-11)18-15(26)20-19-14(25)10-27-16-21-22-23-24(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,19,25)(H2,18,20,26).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea?
1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea has a molecular weight of 403.86 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea is sourced from PubChem (CID 3077098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).