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

C14H19N3S — CID 71859812

IUPACN-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine
SMILESCc1ncsc1CNCCCNc1ccccc1
InChIInChI=1S/C14H19N3S/c1-12-14(18-11-17-12)10-15-8-5-9-16-13-6-3-2-4-7-13/h2-4,6-7,11,15-16H,5,8-10H2,1H3
InChIKeyGWDMCAXJSOHYIR-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.04
Rot. Bonds7

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

N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine (PubChem CID 71859812) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine
PubChem CID71859812
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine
SMILESCc1ncsc1CNCCCNc1ccccc1
InChIInChI=1S/C14H19N3S/c1-12-14(18-11-17-12)10-15-8-5-9-16-13-6-3-2-4-7-13/h2-4,6-7,11,15-16H,5,8-10H2,1H3
InChIKeyGWDMCAXJSOHYIR-UHFFFAOYSA-N
XLogP3.04
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine (CID 71859812) is N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine is Cc1ncsc1CNCCCNc1ccccc1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine?
The InChIKey is GWDMCAXJSOHYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-12-14(18-11-17-12)10-15-8-5-9-16-13-6-3-2-4-7-13/h2-4,6-7,11,15-16H,5,8-10H2,1H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine?
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine has a molecular weight of 261.39 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 71859812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).