5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide

C15H23ClN2S — CID 55225001

IUPAC5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCCCCCN(c1ccc(Cl)cc1C(N)=S)C(C)C
InChIInChI=1S/C15H23ClN2S/c1-4-5-6-9-18(11(2)3)14-8-7-12(16)10-13(14)15(17)19/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19)
InChIKeyDDYOVFACJWIIQC-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.38
Rot. Bonds7

About 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide

5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide (PubChem CID 55225001) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
PubChem CID55225001
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCCCCCN(c1ccc(Cl)cc1C(N)=S)C(C)C
InChIInChI=1S/C15H23ClN2S/c1-4-5-6-9-18(11(2)3)14-8-7-12(16)10-13(14)15(17)19/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19)
InChIKeyDDYOVFACJWIIQC-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
4-chloro-2-N-pentyl-2-N-propan-2-ylbenzene-1,2-diamine
CID 115468800
4-chloro-2-[2-hydroxyethyl(propan-2-yl)amino]benzenecarbothioamide
CID 63093673
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
CID 63094351
5-fluoro-N'-hydroxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004426
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148
4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55179837

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide (CID 55225001) is 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide is CCCCCN(c1ccc(Cl)cc1C(N)=S)C(C)C.
What is the InChIKey of 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide?
The InChIKey is DDYOVFACJWIIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-4-5-6-9-18(11(2)3)14-8-7-12(16)10-13(14)15(17)19/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19).
What are the key properties of 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide?
5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide has a molecular weight of 298.88 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 55225001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).