5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C14H19ClN4S2 — CID 114864204

IUPAC5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCCCNCc1cc(Cl)ccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C14H19ClN4S2/c1-4-7-16-9-10-8-11(15)5-6-12(10)20-14-18-17-13(21-14)19(2)3/h5-6,8,16H,4,7,9H2,1-3H3
InChIKeyREMDASNOAAFLIT-UHFFFAOYSA-N
MW342.92 g/mol
LogP3.91
Rot. Bonds7

About 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 114864204) has the molecular formula C14H19ClN4S2 and a molecular weight of 342.92 g/mol. Its IUPAC name is 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID114864204
Molecular FormulaC14H19ClN4S2
Molecular Weight342.92 g/mol
Exact Mass342.07
IUPAC Name5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCCCNCc1cc(Cl)ccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C14H19ClN4S2/c1-4-7-16-9-10-8-11(15)5-6-12(10)20-14-18-17-13(21-14)19(2)3/h5-6,8,16H,4,7,9H2,1-3H3
InChIKeyREMDASNOAAFLIT-UHFFFAOYSA-N
XLogP3.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
5-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804810
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 63808752
N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114863797
N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383871
N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 114865323
5-[2-(aminomethyl)-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738353
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 114864109
5-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 102761208
[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanol
CID 114865538
N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 114864204) is 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CCCNCc1cc(Cl)ccc1Sc1nnc(N(C)C)s1.
What is the InChIKey of 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is REMDASNOAAFLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S2/c1-4-7-16-9-10-8-11(15)5-6-12(10)20-14-18-17-13(21-14)19(2)3/h5-6,8,16H,4,7,9H2,1-3H3.
What are the key properties of 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 342.92 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114864204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).