3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide

C19H22FN3S2 — CID 4097934

IUPAC3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H22FN3S2/c1-25-18-5-2-4-17(12-18)21-19(24)23-11-3-10-22(14-23)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,24)
InChIKeyPFLGULRHQNYPMN-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.41
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide

3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide (PubChem CID 4097934) has the molecular formula C19H22FN3S2 and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
PubChem CID4097934
Molecular FormulaC19H22FN3S2
Molecular Weight375.54 g/mol
Exact Mass375.12
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H22FN3S2/c1-25-18-5-2-4-17(12-18)21-19(24)23-11-3-10-22(14-23)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,24)
InChIKeyPFLGULRHQNYPMN-UHFFFAOYSA-N
XLogP4.41
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide
CID 4095879
2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20921472
1-[(4-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43922850
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3452632
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
CID 4095866
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
CID 1322771
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3786702
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 23823523
N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
CID 4073443

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide (CID 4097934) is 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide is CSc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide?
The InChIKey is PFLGULRHQNYPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3S2/c1-25-18-5-2-4-17(12-18)21-19(24)23-11-3-10-22(14-23)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,24).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide?
3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide has a molecular weight of 375.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4097934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).