N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide

C18H21N3O2S — CID 4653766

IUPACN-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)CC(C)C)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O2S/c1-12(2)11-17(22)21-20-13(3)14-6-8-15(9-7-14)19-18(23)16-5-4-10-24-16/h4-10,12H,11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyXWOJEVDPJBZGKU-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.89
Rot. Bonds6

About N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide

N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 4653766) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID4653766
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)CC(C)C)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O2S/c1-12(2)11-17(22)21-20-13(3)14-6-8-15(9-7-14)19-18(23)16-5-4-10-24-16/h4-10,12H,11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyXWOJEVDPJBZGKU-UHFFFAOYSA-N
XLogP3.89
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3258777
N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6381185
N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 5059756
N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311
N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4575514
N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3558400
N-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 5099209
N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3654494
N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 6149852
N-[4-[N-[(2-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4165688
N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 33027717
5-methyl-N-[1-[4-(thiophene-2-carbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 5075954

Frequently Asked Questions

What is the IUPAC name of N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide (CID 4653766) is N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide is CC(=NNC(=O)CC(C)C)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is XWOJEVDPJBZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(2)11-17(22)21-20-13(3)14-6-8-15(9-7-14)19-18(23)16-5-4-10-24-16/h4-10,12H,11H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4653766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).