N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide

C18H17N3OS — CID 11509983

IUPACN-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C)c(-c2cccc3sc(C(=O)N=C(N)N)cc23)c1
InChIInChI=1S/C18H17N3OS/c1-10-6-7-11(2)13(8-10)12-4-3-5-15-14(12)9-16(23-15)17(22)21-18(19)20/h3-9H,1-2H3,(H4,19,20,21,22)
InChIKeyYATFKSPZXOTPHH-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.60
Rot. Bonds2

About N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide

N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 11509983) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID11509983
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC NameN-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C)c(-c2cccc3sc(C(=O)N=C(N)N)cc23)c1
InChIInChI=1S/C18H17N3OS/c1-10-6-7-11(2)13(8-10)12-4-3-5-15-14(12)9-16(23-15)17(22)21-18(19)20/h3-9H,1-2H3,(H4,19,20,21,22)
InChIKeyYATFKSPZXOTPHH-UHFFFAOYSA-N
XLogP3.60
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide (CID 11509983) is N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide is Cc1ccc(C)c(-c2cccc3sc(C(=O)N=C(N)N)cc23)c1.
What is the InChIKey of N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YATFKSPZXOTPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-10-6-7-11(2)13(8-10)12-4-3-5-15-14(12)9-16(23-15)17(22)21-18(19)20/h3-9H,1-2H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11509983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).