N-(3-methylhepta-3,5-dien-2-yl)methanethioamide

C9H15NS — CID 90953180

IUPACN-(3-methylhepta-3,5-dien-2-yl)methanethioamide
SMILESCC=CC=C(C)C(C)NC=S
InChIInChI=1S/C9H15NS/c1-4-5-6-8(2)9(3)10-7-11/h4-7,9H,1-3H3,(H,10,11)
InChIKeyZHPIOXZVRUXASW-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.44
Rot. Bonds4

About N-(3-methylhepta-3,5-dien-2-yl)methanethioamide

N-(3-methylhepta-3,5-dien-2-yl)methanethioamide (PubChem CID 90953180) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is N-(3-methylhepta-3,5-dien-2-yl)methanethioamide.

Molecular Properties

Compound NameN-(3-methylhepta-3,5-dien-2-yl)methanethioamide
PubChem CID90953180
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC NameN-(3-methylhepta-3,5-dien-2-yl)methanethioamide
SMILESCC=CC=C(C)C(C)NC=S
InChIInChI=1S/C9H15NS/c1-4-5-6-8(2)9(3)10-7-11/h4-7,9H,1-3H3,(H,10,11)
InChIKeyZHPIOXZVRUXASW-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]methanethioamide
CID 142153689
(3Z)-3-ethenyl-N-methylhexa-3,5-dien-2-amine
CID 118186756
N-methyl-3-methylidenehex-4-en-2-amine
CID 123252967
(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol
CID 126727999
(2E,4Z)-N-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienethioamide
CID 129262502
N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide
CID 130413283
ethane;N-(2-methylcyclohexa-2,4-dien-1-yl)ethanethioamide
CID 141774091
(2S,3E,5Z)-N,3-dimethylocta-3,5,7-trien-2-amine
CID 141879544
(3E)-3-ethenyl-N-methylhexa-3,5-dien-2-amine
CID 142050522
(2S,3E)-3-ethenyl-N-methylhexa-3,5-dien-2-amine
CID 142067260
N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane
CID 142134850
N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide
CID 142134851

Frequently Asked Questions

What is the IUPAC name of N-(3-methylhepta-3,5-dien-2-yl)methanethioamide?
The IUPAC name of N-(3-methylhepta-3,5-dien-2-yl)methanethioamide (CID 90953180) is N-(3-methylhepta-3,5-dien-2-yl)methanethioamide.
What is the SMILES notation for N-(3-methylhepta-3,5-dien-2-yl)methanethioamide?
The canonical SMILES for N-(3-methylhepta-3,5-dien-2-yl)methanethioamide is CC=CC=C(C)C(C)NC=S.
What is the InChIKey of N-(3-methylhepta-3,5-dien-2-yl)methanethioamide?
The InChIKey is ZHPIOXZVRUXASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-5-6-8(2)9(3)10-7-11/h4-7,9H,1-3H3,(H,10,11).
What are the key properties of N-(3-methylhepta-3,5-dien-2-yl)methanethioamide?
N-(3-methylhepta-3,5-dien-2-yl)methanethioamide has a molecular weight of 169.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylhepta-3,5-dien-2-yl)methanethioamide is sourced from PubChem (CID 90953180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).