N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide

C18H23N3OS2 — CID 70165696

IUPACN'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide
SMILESCSc1ccc(/N=C(\N)c2cccs2)cc1CN1CCC[C@@H]1CO
InChIInChI=1S/C18H23N3OS2/c1-23-16-7-6-14(20-18(19)17-5-3-9-24-17)10-13(16)11-21-8-2-4-15(21)12-22/h3,5-7,9-10,15,22H,2,4,8,11-12H2,1H3,(H2,19,20)/t15-/m1/s1
InChIKeySFORIBZAPRLYSQ-OAHLLOKOSA-N
MW361.54 g/mol
LogP3.46
Rot. Bonds6

About N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide

N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide (PubChem CID 70165696) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide
PubChem CID70165696
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC NameN'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide
SMILESCSc1ccc(/N=C(\N)c2cccs2)cc1CN1CCC[C@@H]1CO
InChIInChI=1S/C18H23N3OS2/c1-23-16-7-6-14(20-18(19)17-5-3-9-24-17)10-13(16)11-21-8-2-4-15(21)12-22/h3,5-7,9-10,15,22H,2,4,8,11-12H2,1H3,(H2,19,20)/t15-/m1/s1
InChIKeySFORIBZAPRLYSQ-OAHLLOKOSA-N
XLogP3.46
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide (CID 70165696) is N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide is CSc1ccc(/N=C(\N)c2cccs2)cc1CN1CCC[C@@H]1CO.
What is the InChIKey of N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide?
The InChIKey is SFORIBZAPRLYSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3OS2/c1-23-16-7-6-14(20-18(19)17-5-3-9-24-17)10-13(16)11-21-8-2-4-15(21)12-22/h3,5-7,9-10,15,22H,2,4,8,11-12H2,1H3,(H2,19,20)/t15-/m1/s1.
What are the key properties of N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide?
N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide has a molecular weight of 361.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 70165696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).