3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide

C14H21ClN2OS — CID 102666302

IUPAC3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1Cl)CC(C)(C)O
InChIInChI=1S/C14H21ClN2OS/c1-4-17(9-14(2,3)18)8-11-6-5-10(13(16)19)7-12(11)15/h5-7,18H,4,8-9H2,1-3H3,(H2,16,19)
InChIKeyCKVHIVQPXXKNRM-UHFFFAOYSA-N
MW300.86 g/mol
LogP2.57
Rot. Bonds6

About 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide

3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide (PubChem CID 102666302) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
PubChem CID102666302
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1Cl)CC(C)(C)O
InChIInChI=1S/C14H21ClN2OS/c1-4-17(9-14(2,3)18)8-11-6-5-10(13(16)19)7-12(11)15/h5-7,18H,4,8-9H2,1-3H3,(H2,16,19)
InChIKeyCKVHIVQPXXKNRM-UHFFFAOYSA-N
XLogP2.57
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.57
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

3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
1-[[4-(aminomethyl)-2-chlorophenyl]methyl-ethylamino]-2-methylpropan-2-ol
CID 102663034
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 102666131
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666897
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide
CID 79377057
3-chloro-4-[[ethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 102669675
3-bromo-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzohydrazide
CID 102774727

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide (CID 102666302) is 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide is CCN(Cc1ccc(C(N)=S)cc1Cl)CC(C)(C)O.
What is the InChIKey of 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide?
The InChIKey is CKVHIVQPXXKNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-4-17(9-14(2,3)18)8-11-6-5-10(13(16)19)7-12(11)15/h5-7,18H,4,8-9H2,1-3H3,(H2,16,19).
What are the key properties of 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide?
3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide has a molecular weight of 300.86 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).