1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide

C19H26N2S — CID 21051584

IUPAC1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide
SMILESCc1cn(C)cc1C(=S)Nc1ccccc1C(C)CC(C)C
InChIInChI=1S/C19H26N2S/c1-13(2)10-14(3)16-8-6-7-9-18(16)20-19(22)17-12-21(5)11-15(17)4/h6-9,11-14H,10H2,1-5H3,(H,20,22)
InChIKeyNJDXADXBXMYSLF-UHFFFAOYSA-N
MW314.50 g/mol
LogP5.27
Rot. Bonds5

About 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide

1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide (PubChem CID 21051584) has the molecular formula C19H26N2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide.

Molecular Properties

Compound Name1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide
PubChem CID21051584
Molecular FormulaC19H26N2S
Molecular Weight314.50 g/mol
Exact Mass314.18
IUPAC Name1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide
SMILESCc1cn(C)cc1C(=S)Nc1ccccc1C(C)CC(C)C
InChIInChI=1S/C19H26N2S/c1-13(2)10-14(3)16-8-6-7-9-18(16)20-19(22)17-12-21(5)11-15(17)4/h6-9,11-14H,10H2,1-5H3,(H,20,22)
InChIKeyNJDXADXBXMYSLF-UHFFFAOYSA-N
XLogP5.27
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[2-(4-methylpentan-2-yl)phenyl]benzamide
CID 123240476
5-fluoro-1-methyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 141244949
N-[2-(4-methylpentan-2-yl)phenyl]-1H-pyrrole-3-carboxamide
CID 141301148
2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 142672745
N-(2-propan-2-ylphenyl)ethanethioamide
CID 123184700
3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide
CID 86048853
3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
CID 143042044
1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2421699
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772
N-decyl-2-(4-methylpentan-2-yl)aniline
CID 150856214
1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
1-methyl-3-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 154159967

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide?
The IUPAC name of 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide (CID 21051584) is 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide.
What is the SMILES notation for 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide?
The canonical SMILES for 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide is Cc1cn(C)cc1C(=S)Nc1ccccc1C(C)CC(C)C.
What is the InChIKey of 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide?
The InChIKey is NJDXADXBXMYSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S/c1-13(2)10-14(3)16-8-6-7-9-18(16)20-19(22)17-12-21(5)11-15(17)4/h6-9,11-14H,10H2,1-5H3,(H,20,22).
What are the key properties of 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide?
1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide has a molecular weight of 314.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide is sourced from PubChem (CID 21051584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).