N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide

C18H20N4OS — CID 145384761

IUPACN,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide
SMILESN/N=C(/CCc1ccc(OCc2ccc3sccc3c2)cc1)NN
InChIInChI=1S/C18H20N4OS/c19-21-18(22-20)8-4-13-1-5-16(6-2-13)23-12-14-3-7-17-15(11-14)9-10-24-17/h1-3,5-7,9-11H,4,8,12,19-20H2,(H,21,22)
InChIKeyCWEXIOKNPYIAGB-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.15
Rot. Bonds6

About N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide

N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide (PubChem CID 145384761) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide
PubChem CID145384761
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC NameN,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide
SMILESN/N=C(/CCc1ccc(OCc2ccc3sccc3c2)cc1)NN
InChIInChI=1S/C18H20N4OS/c19-21-18(22-20)8-4-13-1-5-16(6-2-13)23-12-14-3-7-17-15(11-14)9-10-24-17/h1-3,5-7,9-11H,4,8,12,19-20H2,(H,21,22)
InChIKeyCWEXIOKNPYIAGB-UHFFFAOYSA-N
XLogP3.15
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne
CID 145384749
N,N'-diamino-4-[4-(4-aminobutyl)phenoxy]butanimidamide;ethane
CID 143008788
6-(phenoxymethyl)-1-benzothiophene
CID 173192400
N-amino-3-(4-methoxyphenyl)-N'-methylpropanimidamide
CID 61362269
N-amino-N'-tert-butyl-3-(4-methoxyphenyl)propanimidamide
CID 61362907
(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
CID 44627424
N-amino-3-(4-methoxyphenyl)-N'-phenylpropanimidamide
CID 61362567
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
[4-(naphthalen-2-ylmethoxy)phenyl]methylidenehydrazine
CID 168530218
N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne
CID 145384735
1-benzothiophen-5-ylmethanesulfonyl chloride
CID 11322580

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide?
The IUPAC name of N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide (CID 145384761) is N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide.
What is the SMILES notation for N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide?
The canonical SMILES for N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide is N/N=C(/CCc1ccc(OCc2ccc3sccc3c2)cc1)NN.
What is the InChIKey of N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide?
The InChIKey is CWEXIOKNPYIAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c19-21-18(22-20)8-4-13-1-5-16(6-2-13)23-12-14-3-7-17-15(11-14)9-10-24-17/h1-3,5-7,9-11H,4,8,12,19-20H2,(H,21,22).
What are the key properties of N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide?
N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide has a molecular weight of 340.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[4-(1-benzothiophen-5-ylmethoxy)phenyl]propanimidamide is sourced from PubChem (CID 145384761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).