4-(octan-4-ylamino)benzenecarbothioamide

C15H24N2S — CID 114138123

IUPAC4-(octan-4-ylamino)benzenecarbothioamide
SMILESCCCCC(CCC)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H24N2S/c1-3-5-7-13(6-4-2)17-14-10-8-12(9-11-14)15(16)18/h8-11,13,17H,3-7H2,1-2H3,(H2,16,18)
InChIKeyJHFNIOUCWCHNMD-UHFFFAOYSA-N
MW264.44 g/mol
LogP4.09
Rot. Bonds8

About 4-(octan-4-ylamino)benzenecarbothioamide

4-(octan-4-ylamino)benzenecarbothioamide (PubChem CID 114138123) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 4-(octan-4-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(octan-4-ylamino)benzenecarbothioamide
PubChem CID114138123
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name4-(octan-4-ylamino)benzenecarbothioamide
SMILESCCCCC(CCC)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H24N2S/c1-3-5-7-13(6-4-2)17-14-10-8-12(9-11-14)15(16)18/h8-11,13,17H,3-7H2,1-2H3,(H2,16,18)
InChIKeyJHFNIOUCWCHNMD-UHFFFAOYSA-N
XLogP4.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
4-methyl-N-octan-4-ylaniline
CID 12779858
N-octan-4-ylaniline
CID 12779854
4-(1-aminohexan-2-ylamino)benzamide
CID 80698151
N-(4-carbamothioylphenyl)-2-methylpentanamide
CID 43210162
4-(3-methylbutan-2-ylamino)benzenecarbothioamide
CID 43131463
4-(hexan-2-ylamino)benzamide
CID 43760421
N-heptan-4-yl-4-pentylaniline
CID 63421629
N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline
CID 88842040
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365

Frequently Asked Questions

What is the IUPAC name of 4-(octan-4-ylamino)benzenecarbothioamide?
The IUPAC name of 4-(octan-4-ylamino)benzenecarbothioamide (CID 114138123) is 4-(octan-4-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(octan-4-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-(octan-4-ylamino)benzenecarbothioamide is CCCCC(CCC)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(octan-4-ylamino)benzenecarbothioamide?
The InChIKey is JHFNIOUCWCHNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-3-5-7-13(6-4-2)17-14-10-8-12(9-11-14)15(16)18/h8-11,13,17H,3-7H2,1-2H3,(H2,16,18).
What are the key properties of 4-(octan-4-ylamino)benzenecarbothioamide?
4-(octan-4-ylamino)benzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octan-4-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114138123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).