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

C19H21ClFN3S — CID 4095881

IUPACN-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H21ClFN3S/c1-14-17(20)4-2-5-18(14)22-19(25)24-11-3-10-23(13-24)12-15-6-8-16(21)9-7-15/h2,4-9H,3,10-13H2,1H3,(H,22,25)
InChIKeyQYDJBFWYHJOIEK-UHFFFAOYSA-N
MW377.92 g/mol
LogP4.65
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide (PubChem CID 4095881) has the molecular formula C19H21ClFN3S and a molecular weight of 377.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
PubChem CID4095881
Molecular FormulaC19H21ClFN3S
Molecular Weight377.92 g/mol
Exact Mass377.11
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H21ClFN3S/c1-14-17(20)4-2-5-18(14)22-19(25)24-11-3-10-23(13-24)12-15-6-8-16(21)9-7-15/h2,4-9H,3,10-13H2,1H3,(H,22,25)
InChIKeyQYDJBFWYHJOIEK-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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide (CID 4095881) is N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The InChIKey is QYDJBFWYHJOIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3S/c1-14-17(20)4-2-5-18(14)22-19(25)24-11-3-10-23(13-24)12-15-6-8-16(21)9-7-15/h2,4-9H,3,10-13H2,1H3,(H,22,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
N-(3-chloro-2-methylphenyl)-3-[(4-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-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4095881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).