3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

C13H16FN3OS — CID 55135273

IUPAC3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C13H16FN3OS/c14-11-7-9(13(15)19)1-2-10(11)8-17-5-3-12(18)16-4-6-17/h1-2,7H,3-6,8H2,(H2,15,19)(H,16,18)
InChIKeyLMXXVELVVIZFAP-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.78
Rot. Bonds3

About 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 55135273) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID55135273
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C13H16FN3OS/c14-11-7-9(13(15)19)1-2-10(11)8-17-5-3-12(18)16-4-6-17/h1-2,7H,3-6,8H2,(H2,15,19)(H,16,18)
InChIKeyLMXXVELVVIZFAP-UHFFFAOYSA-N
XLogP0.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide
CID 29273112
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one
CID 63002654
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 55134887
3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102666281
N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
CID 63002679
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (CID 55135273) is 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCNC(=O)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is LMXXVELVVIZFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c14-11-7-9(13(15)19)1-2-10(11)8-17-5-3-12(18)16-4-6-17/h1-2,7H,3-6,8H2,(H2,15,19)(H,16,18).
What are the key properties of 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 281.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 55135273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).