3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine

C11H12N2S — CID 169473609

IUPAC3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
SMILESCNCC=Cc1ccc(N=C=S)cc1
InChIInChI=1S/C11H12N2S/c1-12-8-2-3-10-4-6-11(7-5-10)13-9-14/h2-7,12H,8H2,1H3
InChIKeyHUKSCKRWBHBIMO-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.65
Rot. Bonds4

About 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine

3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine (PubChem CID 169473609) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
PubChem CID169473609
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
SMILESCNCC=Cc1ccc(N=C=S)cc1
InChIInChI=1S/C11H12N2S/c1-12-8-2-3-10-4-6-11(7-5-10)13-9-14/h2-7,12H,8H2,1H3
InChIKeyHUKSCKRWBHBIMO-UHFFFAOYSA-N
XLogP2.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
CID 169473961
3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine
CID 169473162
methyl 4-(4-isocyanatophenyl)but-3-enoate
CID 170500997
3-[4-(chloromethyl)phenyl]-N-methylprop-2-en-1-amine
CID 169473141
N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide
CID 169465438
[4-[3-(methylamino)prop-1-enyl]phenyl]thiourea
CID 169473910
4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine
CID 170496133
N-methyl-3-(4-phenylsulfanylphenyl)prop-2-en-1-amine
CID 169474688
3-(4-hexoxyphenyl)-N-methylprop-2-en-1-amine
CID 169474720
5-[3-(methylamino)prop-1-enyl]pyridin-2-amine
CID 169473070
1-ethyl-3-(4-isothiocyanatophenyl)thiourea
CID 89375970
2-fluoro-4-[3-(methylamino)prop-1-enyl]phenol
CID 169473192

Frequently Asked Questions

What is the IUPAC name of 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine?
The IUPAC name of 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine (CID 169473609) is 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine?
The canonical SMILES for 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine is CNCC=Cc1ccc(N=C=S)cc1.
What is the InChIKey of 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine?
The InChIKey is HUKSCKRWBHBIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-12-8-2-3-10-4-6-11(7-5-10)13-9-14/h2-7,12H,8H2,1H3.
What are the key properties of 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine?
3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine has a molecular weight of 204.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 169473609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).