N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine

C15H18ClN3S — CID 79956645

IUPACN-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1cccc(Cl)c1-n1ccnc1
InChIInChI=1S/C15H18ClN3S/c1-11-13(6-3-9-20-11)18-14-5-2-4-12(16)15(14)19-8-7-17-10-19/h2,4-5,7-8,10-11,13,18H,3,6,9H2,1H3
InChIKeyCFMXBKMFEJDQTN-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.22
Rot. Bonds3

About N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine

N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine (PubChem CID 79956645) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine
PubChem CID79956645
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC NameN-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1cccc(Cl)c1-n1ccnc1
InChIInChI=1S/C15H18ClN3S/c1-11-13(6-3-9-20-11)18-14-5-2-4-12(16)15(14)19-8-7-17-10-19/h2,4-5,7-8,10-11,13,18H,3,6,9H2,1H3
InChIKeyCFMXBKMFEJDQTN-UHFFFAOYSA-N
XLogP4.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine?
The IUPAC name of N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine (CID 79956645) is N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine.
What is the SMILES notation for N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine?
The canonical SMILES for N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine is CC1SCCCC1Nc1cccc(Cl)c1-n1ccnc1.
What is the InChIKey of N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine?
The InChIKey is CFMXBKMFEJDQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-11-13(6-3-9-20-11)18-14-5-2-4-12(16)15(14)19-8-7-17-10-19/h2,4-5,7-8,10-11,13,18H,3,6,9H2,1H3.
What are the key properties of N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine?
N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine has a molecular weight of 307.85 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine is sourced from PubChem (CID 79956645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).