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

C13H17N3S — CID 114128264

IUPACN-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine
SMILESCc1cnc(CNCCNc2ccccc2)s1
InChIInChI=1S/C13H17N3S/c1-11-9-16-13(17-11)10-14-7-8-15-12-5-3-2-4-6-12/h2-6,9,14-15H,7-8,10H2,1H3
InChIKeyMBVFSSUBLUREJZ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.65
Rot. Bonds6

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

N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine (PubChem CID 114128264) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine
PubChem CID114128264
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine
SMILESCc1cnc(CNCCNc2ccccc2)s1
InChIInChI=1S/C13H17N3S/c1-11-9-16-13(17-11)10-14-7-8-15-12-5-3-2-4-6-12/h2-6,9,14-15H,7-8,10H2,1H3
InChIKeyMBVFSSUBLUREJZ-UHFFFAOYSA-N
XLogP2.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-phenylethanamine
CID 46784215
3-[(5-methyl-1,3-thiazol-2-yl)methylamino]propan-1-ol;dihydrochloride
CID 56773662
N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline
CID 130541161
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(3-methylthiophen-2-yl)methanamine
CID 115655831
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 115655838
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(4-phenylthiophen-2-yl)methanamine
CID 103700656
1-(3-chloro-1-benzothiophen-2-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700769
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(1-phenylpyrazol-3-yl)methanamine
CID 103908833
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutan-2-amine
CID 103729859
2-(5-methyl-1,3-thiazol-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 115640601
3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-N-phenylbutanamide
CID 75424353
N-[(5-methyl-1,3-thiazol-2-yl)methyl]formamide
CID 22916690

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine?
The IUPAC name of N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine (CID 114128264) is N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine?
The canonical SMILES for N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine is Cc1cnc(CNCCNc2ccccc2)s1.
What is the InChIKey of N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine?
The InChIKey is MBVFSSUBLUREJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-11-9-16-13(17-11)10-14-7-8-15-12-5-3-2-4-6-12/h2-6,9,14-15H,7-8,10H2,1H3.
What are the key properties of N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine?
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine has a molecular weight of 247.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 114128264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).