[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea

C16H20N4S — CID 6876357

IUPAC[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cccc(C)c1-n1c(C)cc(/C=N/NC(N)=S)c1C
InChIInChI=1S/C16H20N4S/c1-10-6-5-7-11(2)15(10)20-12(3)8-14(13(20)4)9-18-19-16(17)21/h5-9H,1-4H3,(H3,17,19,21)/b18-9+
InChIKeyMFALVTJWONSZMV-GIJQJNRQSA-N
MW300.43 g/mol
LogP2.88
Rot. Bonds3

About [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea

[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (PubChem CID 6876357) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
PubChem CID6876357
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cccc(C)c1-n1c(C)cc(/C=N/NC(N)=S)c1C
InChIInChI=1S/C16H20N4S/c1-10-6-5-7-11(2)15(10)20-12(3)8-14(13(20)4)9-18-19-16(17)21/h5-9H,1-4H3,(H3,17,19,21)/b18-9+
InChIKeyMFALVTJWONSZMV-GIJQJNRQSA-N
XLogP2.88
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.88
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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Related Compounds

2-Methyl-1H-indole-3-carbaldehyde thiosemicarbazone
CID 135479715
(2E)-2-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarboxamide
CID 5346477
[(E)-(1-methylindol-3-yl)methylideneamino]thiourea
CID 6872412
(2E)-2-{[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5346075
[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5346381
1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde thiosemicarbazone
CID 5346523
(2E)-2-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347179
4-[(9-ethyl-3-carbazolyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6899176
1,1-dimethyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea
CID 71552676
(2E)-2-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347423
(2E)-2-{[1-(3-methylbenzyl)-1H-indol-3-yl]methylidene}hydrazinecarbothioamide
CID 9618741
1-methyl-1H-indole-2-carbaldehyde thiosemicarbazone
CID 44324553

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (CID 6876357) is [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(N)=S)c1C.
What is the InChIKey of [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is MFALVTJWONSZMV-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H20N4S/c1-10-6-5-7-11(2)15(10)20-12(3)8-14(13(20)4)9-18-19-16(17)21/h5-9H,1-4H3,(H3,17,19,21)/b18-9+.
What are the key properties of [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 300.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 6876357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).