2-chloro-4-(octan-4-ylamino)benzenecarbothioamide

C15H23ClN2S — CID 106023844

IUPAC2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
SMILESCCCCC(CCC)Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-3-5-7-11(6-4-2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11,18H,3-7H2,1-2H3,(H2,17,19)
InChIKeyLZWWHKFLZOHVFA-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.74
Rot. Bonds8

About 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide

2-chloro-4-(octan-4-ylamino)benzenecarbothioamide (PubChem CID 106023844) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
PubChem CID106023844
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
SMILESCCCCC(CCC)Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-3-5-7-11(6-4-2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11,18H,3-7H2,1-2H3,(H2,17,19)
InChIKeyLZWWHKFLZOHVFA-UHFFFAOYSA-N
XLogP4.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.74
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

4-(octan-4-ylamino)benzenecarbothioamide
CID 114138123
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
CID 63518079
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
2-chloro-4-octan-2-yloxybenzenecarbothioamide
CID 55222917
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate
CID 62949139
2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine
CID 107619613
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide (CID 106023844) is 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide is CCCCC(CCC)Nc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide?
The InChIKey is LZWWHKFLZOHVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-3-5-7-11(6-4-2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11,18H,3-7H2,1-2H3,(H2,17,19).
What are the key properties of 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide?
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide has a molecular weight of 298.88 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(octan-4-ylamino)benzenecarbothioamide is sourced from PubChem (CID 106023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).