2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide

C14H21ClN2OS — CID 62497693

IUPAC2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
SMILESCCC(CC)N(CCO)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H21ClN2OS/c1-3-10(4-2)17(8-9-18)12-7-5-6-11(15)13(12)14(16)19/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,16,19)
InChIKeyHDAQOJZBEUXPFG-UHFFFAOYSA-N
MW300.86 g/mol
LogP2.96
Rot. Bonds7

About 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide

2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide (PubChem CID 62497693) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
PubChem CID62497693
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
SMILESCCC(CC)N(CCO)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H21ClN2OS/c1-3-10(4-2)17(8-9-18)12-7-5-6-11(15)13(12)14(16)19/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,16,19)
InChIKeyHDAQOJZBEUXPFG-UHFFFAOYSA-N
XLogP2.96
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 76944987
2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 62496690
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
CID 62500932
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761
2-chloro-6-[methyl(3-methylbutan-2-yl)amino]benzenecarbothioamide
CID 62503125
2-[2-hydroxyethyl(pentan-3-yl)amino]benzenesulfonamide
CID 54998715
2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 62496502
4-chloro-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 63094375
2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
CID 62496849

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide (CID 62497693) is 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide is CCC(CC)N(CCO)c1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide?
The InChIKey is HDAQOJZBEUXPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-3-10(4-2)17(8-9-18)12-7-5-6-11(15)13(12)14(16)19/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide?
2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide has a molecular weight of 300.86 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 62497693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).