N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide

C31H33N7S2 — CID 87905806

IUPACN'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide
SMILESC#CCN(C)Cc1ccc(/N=C(\N)c2cccs2)cc1.CN(CC#N)Cc1ccc(/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C16H17N3S.C15H16N4S/c1-3-10-19(2)12-13-6-8-14(9-7-13)18-16(17)15-5-4-11-20-15;1-19(9-8-16)11-12-4-6-13(7-5-12)18-15(17)14-3-2-10-20-14/h1,4-9,11H,10,12H2,2H3,(H2,17,18);2-7,10H,9,11H2,1H3,(H2,17,18)
InChIKeyVBDULPFTGQKENO-UHFFFAOYSA-N
MW567.79 g/mol
LogP5.59
Rot. Bonds10

About N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide

N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide (PubChem CID 87905806) has the molecular formula C31H33N7S2 and a molecular weight of 567.79 g/mol. Its IUPAC name is N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide
PubChem CID87905806
Molecular FormulaC31H33N7S2
Molecular Weight567.79 g/mol
Exact Mass567.22
IUPAC NameN'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide
SMILESC#CCN(C)Cc1ccc(/N=C(\N)c2cccs2)cc1.CN(CC#N)Cc1ccc(/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C16H17N3S.C15H16N4S/c1-3-10-19(2)12-13-6-8-14(9-7-13)18-16(17)15-5-4-11-20-15;1-19(9-8-16)11-12-4-6-13(7-5-12)18-15(17)14-3-2-10-20-14/h1,4-9,11H,10,12H2,2H3,(H2,17,18);2-7,10H,9,11H2,1H3,(H2,17,18)
InChIKeyVBDULPFTGQKENO-UHFFFAOYSA-N
XLogP5.59
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.79
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide (CID 87905806) is N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide is C#CCN(C)Cc1ccc(/N=C(\N)c2cccs2)cc1.CN(CC#N)Cc1ccc(/N=C(\N)c2cccs2)cc1.
What is the InChIKey of N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is VBDULPFTGQKENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S.C15H16N4S/c1-3-10-19(2)12-13-6-8-14(9-7-13)18-16(17)15-5-4-11-20-15;1-19(9-8-16)11-12-4-6-13(7-5-12)18-15(17)14-3-2-10-20-14/h1,4-9,11H,10,12H2,2H3,(H2,17,18);2-7,10H,9,11H2,1H3,(H2,17,18).
What are the key properties of N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide?
N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 567.79 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;N'-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 87905806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).