4-(azocane-1-carbonyl)benzenecarbothioamide

C15H20N2OS — CID 28801480

IUPAC4-(azocane-1-carbonyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C15H20N2OS/c16-14(19)12-6-8-13(9-7-12)15(18)17-10-4-2-1-3-5-11-17/h6-9H,1-5,10-11H2,(H2,16,19)
InChIKeyRTTMMMFTZIMIAY-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.73
Rot. Bonds2

About 4-(azocane-1-carbonyl)benzenecarbothioamide

4-(azocane-1-carbonyl)benzenecarbothioamide (PubChem CID 28801480) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 4-(azocane-1-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(azocane-1-carbonyl)benzenecarbothioamide
PubChem CID28801480
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name4-(azocane-1-carbonyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C15H20N2OS/c16-14(19)12-6-8-13(9-7-12)15(18)17-10-4-2-1-3-5-11-17/h6-9H,1-5,10-11H2,(H2,16,19)
InChIKeyRTTMMMFTZIMIAY-UHFFFAOYSA-N
XLogP2.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
azepan-1-yl-(4-hydrazinylphenyl)methanone
CID 62249723
4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 22001051
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide
CID 79038709
amino-oxo-[4-(piperidine-1-carbonyl)phenyl]azanium
CID 173116156

Frequently Asked Questions

What is the IUPAC name of 4-(azocane-1-carbonyl)benzenecarbothioamide?
The IUPAC name of 4-(azocane-1-carbonyl)benzenecarbothioamide (CID 28801480) is 4-(azocane-1-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 4-(azocane-1-carbonyl)benzenecarbothioamide?
The canonical SMILES for 4-(azocane-1-carbonyl)benzenecarbothioamide is NC(=S)c1ccc(C(=O)N2CCCCCCC2)cc1.
What is the InChIKey of 4-(azocane-1-carbonyl)benzenecarbothioamide?
The InChIKey is RTTMMMFTZIMIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c16-14(19)12-6-8-13(9-7-12)15(18)17-10-4-2-1-3-5-11-17/h6-9H,1-5,10-11H2,(H2,16,19).
What are the key properties of 4-(azocane-1-carbonyl)benzenecarbothioamide?
4-(azocane-1-carbonyl)benzenecarbothioamide has a molecular weight of 276.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocane-1-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 28801480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).