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

C20H23ClFN3S — CID 2795809

IUPACN-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23ClFN3S/c1-15-18(21)4-2-5-19(15)23-20(26)25-11-3-10-24(12-13-25)14-16-6-8-17(22)9-7-16/h2,4-9H,3,10-14H2,1H3,(H,23,26)
InChIKeyYWCBVUZYJCNLQJ-UHFFFAOYSA-N
MW391.94 g/mol
LogP4.69
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide (PubChem CID 2795809) has the molecular formula C20H23ClFN3S and a molecular weight of 391.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide
PubChem CID2795809
Molecular FormulaC20H23ClFN3S
Molecular Weight391.94 g/mol
Exact Mass391.13
IUPAC NameN-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23ClFN3S/c1-15-18(21)4-2-5-19(15)23-20(26)25-11-3-10-24(12-13-25)14-16-6-8-17(22)9-7-16/h2,4-9H,3,10-14H2,1H3,(H,23,26)
InChIKeyYWCBVUZYJCNLQJ-UHFFFAOYSA-N
XLogP4.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.69
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)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide (CID 2795809) is N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is YWCBVUZYJCNLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3S/c1-15-18(21)4-2-5-19(15)23-20(26)25-11-3-10-24(12-13-25)14-16-6-8-17(22)9-7-16/h2,4-9H,3,10-14H2,1H3,(H,23,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide?
N-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 391.94 g/mol, XLogP of 4.69, 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)-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).