N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide

C13H18FN3S — CID 8624615

IUPACN-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
SMILESCN1CCCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FN3S/c1-16-7-2-8-17(10-9-16)13(18)15-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,18)
InChIKeyAOWSNJQBOIXHOA-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.16
Rot. Bonds1

About N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide

N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide (PubChem CID 8624615) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
PubChem CID8624615
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC NameN-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
SMILESCN1CCCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FN3S/c1-16-7-2-8-17(10-9-16)13(18)15-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,18)
InChIKeyAOWSNJQBOIXHOA-UHFFFAOYSA-N
XLogP2.16
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(4-fluorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 942767
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669559
N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide
CID 71940901
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide
CID 23912111
N-(4-ethylphenyl)azocane-1-carbothioamide
CID 2545029
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide (CID 8624615) is N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide is CN1CCCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide?
The InChIKey is AOWSNJQBOIXHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3S/c1-16-7-2-8-17(10-9-16)13(18)15-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,18).
What are the key properties of N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide?
N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide has a molecular weight of 267.37 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 8624615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).