1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea

C16H15FN6S — CID 167821116

IUPAC1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2nnnn2-c2ccccc2)cc1F
InChIInChI=1S/C16H15FN6S/c1-11-7-8-12(9-14(11)17)19-16(24)18-10-15-20-21-22-23(15)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,18,19,24)
InChIKeyHMECAQXRQZOFCO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.60
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea

1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea (PubChem CID 167821116) has the molecular formula C16H15FN6S and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea
PubChem CID167821116
Molecular FormulaC16H15FN6S
Molecular Weight342.40 g/mol
Exact Mass342.11
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2nnnn2-c2ccccc2)cc1F
InChIInChI=1S/C16H15FN6S/c1-11-7-8-12(9-14(11)17)19-16(24)18-10-15-20-21-22-23(15)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,18,19,24)
InChIKeyHMECAQXRQZOFCO-UHFFFAOYSA-N
XLogP2.60
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methyl-N-[1-(1-phenyltetrazol-5-yl)ethyl]aniline
CID 154800577
1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501843
1-(2-fluorophenyl)-3-[(1-phenyltetrazol-5-yl)methyl]urea
CID 18565987
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8560143
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 3031920
methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate
CID 47063754
(2S)-N-(3-fluoro-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462531
1-(3,4-dimethylphenyl)-3-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]urea
CID 18565961
2-fluoro-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]benzamide
CID 16799279
N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 16799166
2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-phenyltetrazol-5-yl)methyl]acetamide
CID 72938798
2-[(1-phenyltetrazol-5-yl)methylamino]propanoic acid
CID 43467064

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea (CID 167821116) is 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea is Cc1ccc(NC(=S)NCc2nnnn2-c2ccccc2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea?
The InChIKey is HMECAQXRQZOFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6S/c1-11-7-8-12(9-14(11)17)19-16(24)18-10-15-20-21-22-23(15)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,18,19,24).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea?
1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea has a molecular weight of 342.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea is sourced from PubChem (CID 167821116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).