N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine

C14H18ClN3S2 — CID 114865103

IUPACN-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCCc1nsc(Sc2ccc(Cl)cc2CNC(C)C)n1
InChIInChI=1S/C14H18ClN3S2/c1-4-13-17-14(20-18-13)19-12-6-5-11(15)7-10(12)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyRHSUKNQWHIFSPM-UHFFFAOYSA-N
MW327.91 g/mol
LogP4.40
Rot. Bonds6

About N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine

N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 114865103) has the molecular formula C14H18ClN3S2 and a molecular weight of 327.91 g/mol. Its IUPAC name is N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine
PubChem CID114865103
Molecular FormulaC14H18ClN3S2
Molecular Weight327.91 g/mol
Exact Mass327.06
IUPAC NameN-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCCc1nsc(Sc2ccc(Cl)cc2CNC(C)C)n1
InChIInChI=1S/C14H18ClN3S2/c1-4-13-17-14(20-18-13)19-12-6-5-11(15)7-10(12)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyRHSUKNQWHIFSPM-UHFFFAOYSA-N
XLogP4.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.91
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine (CID 114865103) is N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine is CCc1nsc(Sc2ccc(Cl)cc2CNC(C)C)n1.
What is the InChIKey of N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is RHSUKNQWHIFSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S2/c1-4-13-17-14(20-18-13)19-12-6-5-11(15)7-10(12)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3.
What are the key properties of N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine?
N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 327.91 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114865103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).