N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine

C11H12ClN3S — CID 83156780

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine
SMILESNCc1ccc(CNc2nc(Cl)cs2)cc1
InChIInChI=1S/C11H12ClN3S/c12-10-7-16-11(15-10)14-6-9-3-1-8(5-13)2-4-9/h1-4,7H,5-6,13H2,(H,14,15)
InChIKeyCIIXWZHBHMBYRA-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.87
Rot. Bonds4

About N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine

N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine (PubChem CID 83156780) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine
PubChem CID83156780
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine
SMILESNCc1ccc(CNc2nc(Cl)cs2)cc1
InChIInChI=1S/C11H12ClN3S/c12-10-7-16-11(15-10)14-6-9-3-1-8(5-13)2-4-9/h1-4,7H,5-6,13H2,(H,14,15)
InChIKeyCIIXWZHBHMBYRA-UHFFFAOYSA-N
XLogP2.87
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine (CID 83156780) is N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine is NCc1ccc(CNc2nc(Cl)cs2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine?
The InChIKey is CIIXWZHBHMBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c12-10-7-16-11(15-10)14-6-9-3-1-8(5-13)2-4-9/h1-4,7H,5-6,13H2,(H,14,15).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine?
N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine has a molecular weight of 253.76 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-1,3-thiazol-2-amine is sourced from PubChem (CID 83156780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).