5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide

C16H15N3OS3 — CID 18537342

IUPAC5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(COc3ccccc3)cs2)c(SC)s1
InChIInChI=1S/C16H15N3OS3/c1-21-16-12(7-13(23-16)14(17)18)15-19-10(9-22-15)8-20-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H3,17,18)
InChIKeyWFUWFCPVIJPOGN-UHFFFAOYSA-N
MW361.52 g/mol
LogP4.46
Rot. Bonds6

About 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide

5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (PubChem CID 18537342) has the molecular formula C16H15N3OS3 and a molecular weight of 361.52 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
PubChem CID18537342
Molecular FormulaC16H15N3OS3
Molecular Weight361.52 g/mol
Exact Mass361.04
IUPAC Name5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(COc3ccccc3)cs2)c(SC)s1
InChIInChI=1S/C16H15N3OS3/c1-21-16-12(7-13(23-16)14(17)18)15-19-10(9-22-15)8-20-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H3,17,18)
InChIKeyWFUWFCPVIJPOGN-UHFFFAOYSA-N
XLogP4.46
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
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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Related Compounds

4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9822176
5-Methoxy-4-(4-phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18536936
4-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537037
4-[4-(2-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537198
5-[[2-(4-Ethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2474505
2-[2-(4,5-dihydro-1H-imidazol-2-ylmethoxy)phenyl]-4-methyl-1,3-thiazole
CID 10084685
5-(4-Methoxy-benzylsulfanyl)-4-(4-phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 44363903
{3-[2-(5-Carbamimidoyl-2-methylsulfanyl-thiophen-3-yl)-thiazol-4-yl]-phenoxy}-acetic acid methyl ester
CID 9802199
4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537190
2-[[4-(1,3-Dithiolan-2-yl)phenoxy]methyl]-4-(3-fluorophenyl)-1,3-thiazole
CID 2742478
4-[4-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 44278529
N-[(E)-1-phenoxypropan-2-ylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 71460990

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (CID 18537342) is 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(COc3ccccc3)cs2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The InChIKey is WFUWFCPVIJPOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS3/c1-21-16-12(7-13(23-16)14(17)18)15-19-10(9-22-15)8-20-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H3,17,18).
What are the key properties of 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide has a molecular weight of 361.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18537342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).