(4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide

C18H24N6OS — CID 170209153

IUPAC(4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide
SMILESC=N/C(=C1/C(C(=O)Nc2csc(C)n2)=C(C)N/C1=N\C)N(C)C1(C)CC1
InChIInChI=1S/C18H24N6OS/c1-10-13(17(25)23-12-9-26-11(2)22-12)14(15(19-4)21-10)16(20-5)24(6)18(3)7-8-18/h9H,5,7-8H2,1-4,6H3,(H,19,21)(H,23,25)/b16-14+
InChIKeySFRMTEDMPFVUKT-JQIJEIRASA-N
MW372.50 g/mol
LogP2.69
Rot. Bonds5

About (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide

(4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide (PubChem CID 170209153) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name(4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide
PubChem CID170209153
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name(4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide
SMILESC=N/C(=C1/C(C(=O)Nc2csc(C)n2)=C(C)N/C1=N\C)N(C)C1(C)CC1
InChIInChI=1S/C18H24N6OS/c1-10-13(17(25)23-12-9-26-11(2)22-12)14(15(19-4)21-10)16(20-5)24(6)18(3)7-8-18/h9H,5,7-8H2,1-4,6H3,(H,19,21)(H,23,25)/b16-14+
InChIKeySFRMTEDMPFVUKT-JQIJEIRASA-N
XLogP2.69
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide (CID 170209153) is (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide is C=N/C(=C1/C(C(=O)Nc2csc(C)n2)=C(C)N/C1=N\C)N(C)C1(C)CC1.
What is the InChIKey of (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is SFRMTEDMPFVUKT-JQIJEIRASA-N. The full InChI is InChI=1S/C18H24N6OS/c1-10-13(17(25)23-12-9-26-11(2)22-12)14(15(19-4)21-10)16(20-5)24(6)18(3)7-8-18/h9H,5,7-8H2,1-4,6H3,(H,19,21)(H,23,25)/b16-14+.
What are the key properties of (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide?
(4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 372.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 170209153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).