N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide

C16H21N3OS2 — CID 10268640

IUPACN'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide
SMILESCSc1ccc(/N=C(\N)c2cccs2)cc1CNCCCO
InChIInChI=1S/C16H21N3OS2/c1-21-14-6-5-13(10-12(14)11-18-7-3-8-20)19-16(17)15-4-2-9-22-15/h2,4-6,9-10,18,20H,3,7-8,11H2,1H3,(H2,17,19)
InChIKeyYXYOJVRHVHHMSE-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.98
Rot. Bonds8

About N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide

N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide (PubChem CID 10268640) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide
PubChem CID10268640
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC NameN'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide
SMILESCSc1ccc(/N=C(\N)c2cccs2)cc1CNCCCO
InChIInChI=1S/C16H21N3OS2/c1-21-14-6-5-13(10-12(14)11-18-7-3-8-20)19-16(17)15-4-2-9-22-15/h2,4-6,9-10,18,20H,3,7-8,11H2,1H3,(H2,17,19)
InChIKeyYXYOJVRHVHHMSE-UHFFFAOYSA-N
XLogP2.98
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide (CID 10268640) is N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide is CSc1ccc(/N=C(\N)c2cccs2)cc1CNCCCO.
What is the InChIKey of N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide?
The InChIKey is YXYOJVRHVHHMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-21-14-6-5-13(10-12(14)11-18-7-3-8-20)19-16(17)15-4-2-9-22-15/h2,4-6,9-10,18,20H,3,7-8,11H2,1H3,(H2,17,19).
What are the key properties of N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide?
N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide has a molecular weight of 335.50 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3-hydroxypropylamino)methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 10268640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).