1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine

C21H28N4S2 — CID 110030300

IUPAC1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine
SMILESCSc1ccc(C(C/N=C(\N)N(C)C2CC2)N2CCc3sccc3C2)cc1
InChIInChI=1S/C21H28N4S2/c1-24(17-5-6-17)21(22)23-13-19(15-3-7-18(26-2)8-4-15)25-11-9-20-16(14-25)10-12-27-20/h3-4,7-8,10,12,17,19H,5-6,9,11,13-14H2,1-2H3,(H2,22,23)
InChIKeyYPAXEWLNXNTPNT-UHFFFAOYSA-N
MW400.62 g/mol
LogP3.98
Rot. Bonds6

About 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine

1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine (PubChem CID 110030300) has the molecular formula C21H28N4S2 and a molecular weight of 400.62 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine
PubChem CID110030300
Molecular FormulaC21H28N4S2
Molecular Weight400.62 g/mol
Exact Mass400.18
IUPAC Name1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine
SMILESCSc1ccc(C(C/N=C(\N)N(C)C2CC2)N2CCc3sccc3C2)cc1
InChIInChI=1S/C21H28N4S2/c1-24(17-5-6-17)21(22)23-13-19(15-3-7-18(26-2)8-4-15)25-11-9-20-16(14-25)10-12-27-20/h3-4,7-8,10,12,17,19H,5-6,9,11,13-14H2,1-2H3,(H2,22,23)
InChIKeyYPAXEWLNXNTPNT-UHFFFAOYSA-N
XLogP3.98
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111069071
1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110030520
N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 51948863
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-methylpropanamide;dihydrochloride
CID 119857430
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide;dihydrochloride
CID 119857438
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-2-thiophen-3-ylacetamide
CID 112827085
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189204
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386929
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111060913
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-methylguanidine
CID 110029472
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143099
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-propan-2-ylguanidine
CID 111067700

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine?
The IUPAC name of 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine (CID 110030300) is 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine?
The canonical SMILES for 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine is CSc1ccc(C(C/N=C(\N)N(C)C2CC2)N2CCc3sccc3C2)cc1.
What is the InChIKey of 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine?
The InChIKey is YPAXEWLNXNTPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S2/c1-24(17-5-6-17)21(22)23-13-19(15-3-7-18(26-2)8-4-15)25-11-9-20-16(14-25)10-12-27-20/h3-4,7-8,10,12,17,19H,5-6,9,11,13-14H2,1-2H3,(H2,22,23).
What are the key properties of 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine?
1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine has a molecular weight of 400.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]-1-methylguanidine is sourced from PubChem (CID 110030300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).