[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea

C15H18N4S — CID 5346381

IUPAC[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1
InChIInChI=1S/C15H18N4S/c1-10-4-6-14(7-5-10)19-11(2)8-13(12(19)3)9-17-18-15(16)20/h4-9H,1-3H3,(H3,16,18,20)/b17-9+
InChIKeySMPCJGBROFJISX-RQZCQDPDSA-N
MW286.40 g/mol
LogP2.57
Rot. Bonds3

About [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea

[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea (PubChem CID 5346381) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
PubChem CID5346381
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1
InChIInChI=1S/C15H18N4S/c1-10-4-6-14(7-5-10)19-11(2)8-13(12(19)3)9-17-18-15(16)20/h4-9H,1-3H3,(H3,16,18,20)/b17-9+
InChIKeySMPCJGBROFJISX-RQZCQDPDSA-N
XLogP2.57
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea (CID 5346381) is [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea is Cc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1.
What is the InChIKey of [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is SMPCJGBROFJISX-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H18N4S/c1-10-4-6-14(7-5-10)19-11(2)8-13(12(19)3)9-17-18-15(16)20/h4-9H,1-3H3,(H3,16,18,20)/b17-9+.
What are the key properties of [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea?
[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 286.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 5346381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).