4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide

C17H18N4S3 — CID 18537305

IUPAC4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(NCc3ccc(C)cc3)n2)c(SC)s1
InChIInChI=1S/C17H18N4S3/c1-10-3-5-11(6-4-10)8-20-17-21-13(9-23-17)12-7-14(15(18)19)24-16(12)22-2/h3-7,9H,8H2,1-2H3,(H3,18,19)(H,20,21)
InChIKeyYODCXSDDGBHEEN-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.80
Rot. Bonds6

About 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537305) has the molecular formula C17H18N4S3 and a molecular weight of 374.56 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537305
Molecular FormulaC17H18N4S3
Molecular Weight374.56 g/mol
Exact Mass374.07
IUPAC Name4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(NCc3ccc(C)cc3)n2)c(SC)s1
InChIInChI=1S/C17H18N4S3/c1-10-3-5-11(6-4-10)8-20-17-21-13(9-23-17)12-7-14(15(18)19)24-16(12)22-2/h3-7,9H,8H2,1-2H3,(H3,18,19)(H,20,21)
InChIKeyYODCXSDDGBHEEN-UHFFFAOYSA-N
XLogP4.80
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537305) is 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(NCc3ccc(C)cc3)n2)c(SC)s1.
What is the InChIKey of 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is YODCXSDDGBHEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S3/c1-10-3-5-11(6-4-10)8-20-17-21-13(9-23-17)12-7-14(15(18)19)24-16(12)22-2/h3-7,9H,8H2,1-2H3,(H3,18,19)(H,20,21).
What are the key properties of 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 374.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).