N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine

C12H23N3S — CID 115671365

IUPACN'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1scnc1C
InChIInChI=1S/C12H23N3S/c1-4-7-15(5-2)8-6-13-9-12-11(3)14-10-16-12/h10,13H,4-9H2,1-3H3
InChIKeyVVFSVFKWHJBYII-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.27
Rot. Bonds8

About N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine

N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine (PubChem CID 115671365) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine
PubChem CID115671365
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1scnc1C
InChIInChI=1S/C12H23N3S/c1-4-7-15(5-2)8-6-13-9-12-11(3)14-10-16-12/h10,13H,4-9H2,1-3H3
InChIKeyVVFSVFKWHJBYII-UHFFFAOYSA-N
XLogP2.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propylethane-1,2-diamine
CID 63283757
N'-ethyl-N'-propyl-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 115732705
N'-ethyl-N'-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]ethane-1,2-diamine
CID 62635246
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114133525
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 64540582
2-tert-butylsulfanyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115653284
2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 79814122
3-cyclopropyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115654281
5-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pentan-1-amine
CID 115652998
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
2-[(4-methyl-1,3-thiazol-5-yl)methylamino]ethyl carbamate
CID 83202397
2-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 79032805

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine?
The IUPAC name of N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine (CID 115671365) is N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine is CCCN(CC)CCNCc1scnc1C.
What is the InChIKey of N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine?
The InChIKey is VVFSVFKWHJBYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-4-7-15(5-2)8-6-13-9-12-11(3)14-10-16-12/h10,13H,4-9H2,1-3H3.
What are the key properties of N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine?
N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine has a molecular weight of 241.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 115671365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).