N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide

C22H30N2O2S — CID 74395745

IUPACN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide
SMILESCCCC(N(NC(=O)c1cccs1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C22H30N2O2S/c1-7-9-19(22(4,5)6)24(23-20(25)18-10-8-11-27-18)21(26)17-13-15(2)12-16(3)14-17/h8,10-14,19H,7,9H2,1-6H3,(H,23,25)
InChIKeyLNSZHBLKDVQZPO-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.37
Rot. Bonds5

About N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide

N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide (PubChem CID 74395745) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide
PubChem CID74395745
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide
SMILESCCCC(N(NC(=O)c1cccs1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C22H30N2O2S/c1-7-9-19(22(4,5)6)24(23-20(25)18-10-8-11-27-18)21(26)17-13-15(2)12-16(3)14-17/h8,10-14,19H,7,9H2,1-6H3,(H,23,25)
InChIKeyLNSZHBLKDVQZPO-UHFFFAOYSA-N
XLogP5.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide
CID 25143229
N'-(3-chlorobenzoyl)-N-[(3R)-2,2-dimethylhexan-3-yl]-3,5-dimethylbenzohydrazide
CID 25143087
3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid
CID 90442184
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66764183
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]thiophene-2-carboxamide
CID 95740854
(2R)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 107563695
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide
CID 131746783
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
CID 78425845
N-tert-butyl-N'-(4-methylbenzoyl)thiophene-2-carbohydrazide
CID 23200654
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
N-[2-(3,5-dimethylphenoxy)ethyl]thiophene-2-carboxamide
CID 30865920
3,5-dimethyl-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]benzamide
CID 121131645

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide (CID 74395745) is N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide is CCCC(N(NC(=O)c1cccs1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide?
The InChIKey is LNSZHBLKDVQZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-7-9-19(22(4,5)6)24(23-20(25)18-10-8-11-27-18)21(26)17-13-15(2)12-16(3)14-17/h8,10-14,19H,7,9H2,1-6H3,(H,23,25).
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide?
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide has a molecular weight of 386.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide is sourced from PubChem (CID 74395745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).