N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide

C17H20BrFN4S2 — CID 74227356

IUPACN-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCc1nc(CN2CCCN(C(=S)Nc3ccc(F)cc3Br)CC2)cs1
InChIInChI=1S/C17H20BrFN4S2/c1-12-20-14(11-25-12)10-22-5-2-6-23(8-7-22)17(24)21-16-4-3-13(19)9-15(16)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,24)
InChIKeyKEFMNOJJFOIJMY-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.26
Rot. Bonds3

About N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide

N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide (PubChem CID 74227356) has the molecular formula C17H20BrFN4S2 and a molecular weight of 443.41 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide
PubChem CID74227356
Molecular FormulaC17H20BrFN4S2
Molecular Weight443.41 g/mol
Exact Mass442.03
IUPAC NameN-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCc1nc(CN2CCCN(C(=S)Nc3ccc(F)cc3Br)CC2)cs1
InChIInChI=1S/C17H20BrFN4S2/c1-12-20-14(11-25-12)10-22-5-2-6-23(8-7-22)17(24)21-16-4-3-13(19)9-15(16)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,24)
InChIKeyKEFMNOJJFOIJMY-UHFFFAOYSA-N
XLogP4.26
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 75478454
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55859167
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23849053
4-fluoro-N-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 38471623
N-(3-fluoro-4-sulfamoylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 75400074
3-(2-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23875673
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 154837717

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide (CID 74227356) is N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide is Cc1nc(CN2CCCN(C(=S)Nc3ccc(F)cc3Br)CC2)cs1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is KEFMNOJJFOIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4S2/c1-12-20-14(11-25-12)10-22-5-2-6-23(8-7-22)17(24)21-16-4-3-13(19)9-15(16)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,24).
What are the key properties of N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide?
N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 443.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 74227356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).