N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide

C19H21ClFN3S — CID 4073443

IUPACN-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c(Cl)c1
InChIInChI=1S/C19H21ClFN3S/c1-14-7-8-18(16(20)11-14)22-19(25)24-10-4-9-23(13-24)12-15-5-2-3-6-17(15)21/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,25)
InChIKeyXPDLJRCTBDNLAI-UHFFFAOYSA-N
MW377.92 g/mol
LogP4.65
Rot. Bonds3

About N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide

N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide (PubChem CID 4073443) has the molecular formula C19H21ClFN3S and a molecular weight of 377.92 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
PubChem CID4073443
Molecular FormulaC19H21ClFN3S
Molecular Weight377.92 g/mol
Exact Mass377.11
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c(Cl)c1
InChIInChI=1S/C19H21ClFN3S/c1-14-7-8-18(16(20)11-14)22-19(25)24-10-4-9-23(13-24)12-15-5-2-3-6-17(15)21/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,25)
InChIKeyXPDLJRCTBDNLAI-UHFFFAOYSA-N
XLogP4.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide
CID 4307930
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide
CID 4095879
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3589164
N-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45008142
N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23825392
N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3807205
3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
CID 4097934
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
CID 8977548
N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3809810

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide (CID 4073443) is N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide is Cc1ccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The InChIKey is XPDLJRCTBDNLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3S/c1-14-7-8-18(16(20)11-14)22-19(25)24-10-4-9-23(13-24)12-15-5-2-3-6-17(15)21/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,25).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide has a molecular weight of 377.92 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4073443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).