3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide

C15H23ClN2S — CID 63519079

IUPAC3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCCCCCN(c1ccc(C(N)=S)cc1Cl)C(C)C
InChIInChI=1S/C15H23ClN2S/c1-4-5-6-9-18(11(2)3)14-8-7-12(15(17)19)10-13(14)16/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19)
InChIKeyWQWGFAMFCUSQQA-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.38
Rot. Bonds7

About 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide

3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide (PubChem CID 63519079) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
PubChem CID63519079
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCCCCCN(c1ccc(C(N)=S)cc1Cl)C(C)C
InChIInChI=1S/C15H23ClN2S/c1-4-5-6-9-18(11(2)3)14-8-7-12(15(17)19)10-13(14)16/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19)
InChIKeyWQWGFAMFCUSQQA-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

5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 55225001
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
CID 103188991
3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148
methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443
2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
CID 81149585
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
4-chloro-2-N-pentyl-2-N-propan-2-ylbenzene-1,2-diamine
CID 115468800
4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 43269754

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide (CID 63519079) is 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide is CCCCCN(c1ccc(C(N)=S)cc1Cl)C(C)C.
What is the InChIKey of 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide?
The InChIKey is WQWGFAMFCUSQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-4-5-6-9-18(11(2)3)14-8-7-12(15(17)19)10-13(14)16/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,19).
What are the key properties of 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide?
3-chloro-4-[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 3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 63519079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).