3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide

C19H22FN3S2 — CID 4256170

IUPAC3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c1
InChIInChI=1S/C19H22FN3S2/c1-25-17-8-4-7-16(12-17)21-19(24)23-11-5-10-22(14-23)13-15-6-2-3-9-18(15)20/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,21,24)
InChIKeyOPOAZAFXRMLGBM-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.41
Rot. Bonds4

About 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide

3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide (PubChem CID 4256170) has the molecular formula C19H22FN3S2 and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
PubChem CID4256170
Molecular FormulaC19H22FN3S2
Molecular Weight375.54 g/mol
Exact Mass375.12
IUPAC Name3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c1
InChIInChI=1S/C19H22FN3S2/c1-25-17-8-4-7-16(12-17)21-19(24)23-11-5-10-22(14-23)13-15-6-2-3-9-18(15)20/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,21,24)
InChIKeyOPOAZAFXRMLGBM-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

1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
N-(2,5-dimethylphenyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731406
4-[sec-butyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 3482053
4-[cyclopentyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 4114048
1-Benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea
CID 4272764
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(2-fluoro-phenyl)-thiourea
CID 10044752
N-(4-fluorophenyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2731254
N-benzyl-N'-(2-fluorophenyl)-N-isopropylthiourea
CID 2731778
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1330700
N-(2,4-difluorophenyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide
CID 2211176
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide (CID 4256170) is 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide is CSc1cccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide?
The InChIKey is OPOAZAFXRMLGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3S2/c1-25-17-8-4-7-16(12-17)21-19(24)23-11-5-10-22(14-23)13-15-6-2-3-9-18(15)20/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,21,24).
What are the key properties of 3-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide?
3-[(2-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-[(2-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4256170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).