N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide

C13H17NS — CID 143253909

IUPACN-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide
SMILESCC(C)(C)/C=C\c1ccccc1NC=S
InChIInChI=1S/C13H17NS/c1-13(2,3)9-8-11-6-4-5-7-12(11)14-10-15/h4-10H,1-3H3,(H,14,15)/b9-8-
InChIKeyYBIUZAXGFMNKAR-HJWRWDBZSA-N
MW219.35 g/mol
LogP4.11
Rot. Bonds3

About N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide

N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide (PubChem CID 143253909) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide.

Molecular Properties

Compound NameN-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide
PubChem CID143253909
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC NameN-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide
SMILESCC(C)(C)/C=C\c1ccccc1NC=S
InChIInChI=1S/C13H17NS/c1-13(2,3)9-8-11-6-4-5-7-12(11)14-10-15/h4-10H,1-3H3,(H,14,15)/b9-8-
InChIKeyYBIUZAXGFMNKAR-HJWRWDBZSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbut-1-enyl)benzenesulfonamide
CID 157318662
1-[(E)-3,3-dimethylbut-1-enyl]-2-methoxybenzene
CID 10375267
N-(2-ethylphenyl)methanethioamide
CID 21063997
N-(3-hydroxy-2-methylphenyl)methanethioamide
CID 155298404
N-(2-ethoxyphenyl)methanethioamide
CID 88853700
N-ethyl-2-[(Z)-prop-1-enyl]aniline
CID 145027913
[2-[(E)-prop-1-enyl]phenyl]hydrazine
CID 134447305
N-(2-prop-1-enylphenyl)hydroxylamine
CID 57180456
N-ethyl-2-(2-phenylethenyl)aniline
CID 152532004
N-[2-[(1Z,3E)-3-ethenyl-4-methylhexa-1,3,5-trienyl]phenyl]formamide
CID 145359628
3-[(E)-3,3-dimethylbut-1-enyl]-2-methylthiophene
CID 146324086
2-(propan-2-ylamino)thiobenzaldehyde
CID 145152570

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide?
The IUPAC name of N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide (CID 143253909) is N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide.
What is the SMILES notation for N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide?
The canonical SMILES for N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide is CC(C)(C)/C=C\c1ccccc1NC=S.
What is the InChIKey of N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide?
The InChIKey is YBIUZAXGFMNKAR-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H17NS/c1-13(2,3)9-8-11-6-4-5-7-12(11)14-10-15/h4-10H,1-3H3,(H,14,15)/b9-8-.
What are the key properties of N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide?
N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide has a molecular weight of 219.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-3,3-dimethylbut-1-enyl]phenyl]methanethioamide is sourced from PubChem (CID 143253909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).