2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide

C16H26ClN3S — CID 102993428

IUPAC2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
SMILESCCN(CC)CCCN(CC)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C16H26ClN3S/c1-4-19(5-2)10-7-11-20(6-3)13-8-9-14(16(18)21)15(17)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,18,21)
InChIKeyXQONYXSEVNZQNR-UHFFFAOYSA-N
MW327.93 g/mol
LogP3.53
Rot. Bonds9

About 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide

2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide (PubChem CID 102993428) has the molecular formula C16H26ClN3S and a molecular weight of 327.93 g/mol. Its IUPAC name is 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
PubChem CID102993428
Molecular FormulaC16H26ClN3S
Molecular Weight327.93 g/mol
Exact Mass327.15
IUPAC Name2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
SMILESCCN(CC)CCCN(CC)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C16H26ClN3S/c1-4-19(5-2)10-7-11-20(6-3)13-8-9-14(16(18)21)15(17)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,18,21)
InChIKeyXQONYXSEVNZQNR-UHFFFAOYSA-N
XLogP3.53
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.93
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Chloro-P-tolyl)-4-methylbenzylamine
CID 292905
N-(3-chloro-2-methylphenyl)-N'-(1-isopropyl-4-piperidinyl)thiourea
CID 971556
(S)-4-(butyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45269477
Phenethylamine, 2-chloro-4-dimethylamino-alpha-methyl-, dihydrochloride
CID 3043609
Fla 365
CID 72777
1-(3-Chloro-2-methylphenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 2454885
N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide
CID 5206814
N-(3-chloro-2-methylphenyl)azepane-1-carbothioamide
CID 8655862
N-Alpha-(3-chloro-para-tolyl)-N4,N4-dimethyl-alpha,4-toluenediamine
CID 5130172
Phenethylamine, 2,6-dichloro-4-dimethylamino-alpha-methyl-, dihydrochloride
CID 72776
N-(3-chloro-4-methylphenyl)-N'-ethylthiourea
CID 899452
1-(3-Chloro-4-methylphenyl)-3-cyclododecylthiourea
CID 2730973

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide (CID 102993428) is 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide is CCN(CC)CCCN(CC)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide?
The InChIKey is XQONYXSEVNZQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3S/c1-4-19(5-2)10-7-11-20(6-3)13-8-9-14(16(18)21)15(17)12-13/h8-9,12H,4-7,10-11H2,1-3H3,(H2,18,21).
What are the key properties of 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide?
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide has a molecular weight of 327.93 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide is sourced from PubChem (CID 102993428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).