3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide

C15H22N2OS — CID 17094034

IUPAC3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C15H22N2OS/c1-10(2)9-14(18)17-15(19)16-13-8-6-5-7-12(13)11(3)4/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18,19)
InChIKeyVOHHTERRUCOVHD-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.67
Rot. Bonds4

About 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide

3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide (PubChem CID 17094034) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
PubChem CID17094034
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C15H22N2OS/c1-10(2)9-14(18)17-15(19)16-13-8-6-5-7-12(13)11(3)4/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18,19)
InChIKeyVOHHTERRUCOVHD-UHFFFAOYSA-N
XLogP3.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide
CID 54789169
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
1-N,2-N,3-N,4-N-tetrakis(2-propan-2-ylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992289
1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094028
N-(2-propan-2-ylphenyl)propanamide
CID 723442
2-iodo-N-(2-propan-2-ylphenyl)acetamide
CID 4198881
1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
CID 43384666
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
N-(2-propan-2-ylphenyl)ethanethioamide
CID 123184700

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide (CID 17094034) is 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide is CC(C)CC(=O)NC(=S)Nc1ccccc1C(C)C.
What is the InChIKey of 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide?
The InChIKey is VOHHTERRUCOVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10(2)9-14(18)17-15(19)16-13-8-6-5-7-12(13)11(3)4/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18,19).
What are the key properties of 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide?
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide has a molecular weight of 278.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 17094034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).