1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea

C16H15N7OS2 — CID 3077099

IUPAC1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea
SMILESO=C(CSc1nnnn1-c1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C16H15N7OS2/c24-14(18-19-15(25)17-12-7-3-1-4-8-12)11-26-16-20-21-22-23(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,24)(H2,17,19,25)
InChIKeyOHHPJYUCHORKST-UHFFFAOYSA-N
MW385.48 g/mol
LogP1.77
Rot. Bonds5

About 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea

1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea (PubChem CID 3077099) has the molecular formula C16H15N7OS2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea
PubChem CID3077099
Molecular FormulaC16H15N7OS2
Molecular Weight385.48 g/mol
Exact Mass385.08
IUPAC Name1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea
SMILESO=C(CSc1nnnn1-c1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C16H15N7OS2/c24-14(18-19-15(25)17-12-7-3-1-4-8-12)11-26-16-20-21-22-23(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,24)(H2,17,19,25)
InChIKeyOHHPJYUCHORKST-UHFFFAOYSA-N
XLogP1.77
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 702136
2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetohydrazide
CID 671673
N-[2-(Methylsulfanyl)phenyl]-2-({1-[2-(methylsulfanyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetamide
CID 1006914
N-(4-Acetylamino-phenyl)-2-[1-(4-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075034
2-phenyl-6-{[(1-phenyl-1H-tetrazol-5-yl)thio]methyl}-1H-pyrazolo[3,4-b]pyridine-3,4(2H,7H)-dione
CID 1259463
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N',N'-diphenylacetohydrazide
CID 2395906
2-(4-fluoroanilino)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-4-one
CID 135420406
2-{[1-(2,4-difluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 1135803
1-phenyl-3-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 16419713
2-(1-Phenyltetrazol-5-yl)sulfanylacetamide
CID 716331
Acetic acid, ((1-phenyl-1H-tetrazol-5-yl)thio)-, 2-(((4-chlorophenyl)amino)carbonyl)hydrazide
CID 3077098
N-(2-Fluoro-phenyl)-2-[1-(4-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 859399

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea?
The IUPAC name of 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea (CID 3077099) is 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea is O=C(CSc1nnnn1-c1ccccc1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea?
The InChIKey is OHHPJYUCHORKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7OS2/c24-14(18-19-15(25)17-12-7-3-1-4-8-12)11-26-16-20-21-22-23(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,24)(H2,17,19,25).
What are the key properties of 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea?
1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea has a molecular weight of 385.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiourea is sourced from PubChem (CID 3077099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).