N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide

C17H26N2OS — CID 54789169

IUPACN-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C17H26N2OS/c1-4-5-6-7-12-16(20)19-17(21)18-15-11-9-8-10-14(15)13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H2,18,19,20,21)
InChIKeyJAHUHBUHNRZKOQ-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.59
Rot. Bonds7

About N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide

N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide (PubChem CID 54789169) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide.

Molecular Properties

Compound NameN-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide
PubChem CID54789169
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C17H26N2OS/c1-4-5-6-7-12-16(20)19-17(21)18-15-11-9-8-10-14(15)13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H2,18,19,20,21)
InChIKeyJAHUHBUHNRZKOQ-UHFFFAOYSA-N
XLogP4.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646
N-[(2-propan-2-yloxyphenyl)carbamothioyl]hexanamide
CID 17151100
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
N-[2-(1-chloroethyl)phenyl]hexanamide
CID 114304795
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
CID 4507253

Frequently Asked Questions

What is the IUPAC name of N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide?
The IUPAC name of N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide (CID 54789169) is N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide.
What is the SMILES notation for N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide?
The canonical SMILES for N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide is CCCCCCC(=O)NC(=S)Nc1ccccc1C(C)C.
What is the InChIKey of N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide?
The InChIKey is JAHUHBUHNRZKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-4-5-6-7-12-16(20)19-17(21)18-15-11-9-8-10-14(15)13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H2,18,19,20,21).
What are the key properties of N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide?
N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide has a molecular weight of 306.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide is sourced from PubChem (CID 54789169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).