N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine

C14H20ClN3S — CID 143485026

IUPACN'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine
SMILESC=CCN(CCNC(=C)SC)Cc1ccc(Cl)nc1
InChIInChI=1S/C14H20ClN3S/c1-4-8-18(9-7-16-12(2)19-3)11-13-5-6-14(15)17-10-13/h4-6,10,16H,1-2,7-9,11H2,3H3
InChIKeyRBAPQZJGBYTLDM-UHFFFAOYSA-N
MW297.86 g/mol
LogP3.15
Rot. Bonds9

About N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine

N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine (PubChem CID 143485026) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine
PubChem CID143485026
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC NameN'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine
SMILESC=CCN(CCNC(=C)SC)Cc1ccc(Cl)nc1
InChIInChI=1S/C14H20ClN3S/c1-4-8-18(9-7-16-12(2)19-3)11-13-5-6-14(15)17-10-13/h4-6,10,16H,1-2,7-9,11H2,3H3
InChIKeyRBAPQZJGBYTLDM-UHFFFAOYSA-N
XLogP3.15
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[(6-methyl-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine
CID 143485029
N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 72727593
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
CID 87330988
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
2-[(6-chloro-3-pyridinyl)methylamino]-N-prop-2-enylacetamide
CID 115919826
N'-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-1-ethylsulfanyl-2-nitroethenyl]-N'-methylethane-1,2-diamine
CID 21274568
N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanimidamide
CID 19967186
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 47145617
N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide
CID 54359512

Frequently Asked Questions

What is the IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine?
The IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine (CID 143485026) is N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine.
What is the SMILES notation for N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine?
The canonical SMILES for N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine is C=CCN(CCNC(=C)SC)Cc1ccc(Cl)nc1.
What is the InChIKey of N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine?
The InChIKey is RBAPQZJGBYTLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-4-8-18(9-7-16-12(2)19-3)11-13-5-6-14(15)17-10-13/h4-6,10,16H,1-2,7-9,11H2,3H3.
What are the key properties of N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine?
N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine has a molecular weight of 297.86 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine is sourced from PubChem (CID 143485026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).