4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine

C12H13ClN2S — CID 170496133

IUPAC4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccc(N=C=S)c(Cl)c1
InChIInChI=1S/C12H13ClN2S/c1-14-7-3-2-4-10-5-6-12(15-9-16)11(13)8-10/h2,4-6,8,14H,3,7H2,1H3
InChIKeyKEVCNCDKCRDGPP-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.70
Rot. Bonds5

About 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine

4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine (PubChem CID 170496133) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine
PubChem CID170496133
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccc(N=C=S)c(Cl)c1
InChIInChI=1S/C12H13ClN2S/c1-14-7-3-2-4-10-5-6-12(15-9-16)11(13)8-10/h2,4-6,8,14H,3,7H2,1H3
InChIKeyKEVCNCDKCRDGPP-UHFFFAOYSA-N
XLogP3.70
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine (CID 170496133) is 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine is CNCCC=Cc1ccc(N=C=S)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine?
The InChIKey is KEVCNCDKCRDGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-14-7-3-2-4-10-5-6-12(15-9-16)11(13)8-10/h2,4-6,8,14H,3,7H2,1H3.
What are the key properties of 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine?
4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine has a molecular weight of 252.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170496133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).