[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea

C14H16N4OS — CID 50857651

IUPAC[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea
SMILESCOc1ccc(-n2cc(/C=N\NC(N)=S)cc2C)cc1
InChIInChI=1S/C14H16N4OS/c1-10-7-11(8-16-17-14(15)20)9-18(10)12-3-5-13(19-2)6-4-12/h3-9H,1-2H3,(H3,15,17,20)/b16-8-
InChIKeyVHFYUTHLPIYQOB-PXNMLYILSA-N
MW288.38 g/mol
LogP1.96
Rot. Bonds4

About [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea

[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea (PubChem CID 50857651) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea
PubChem CID50857651
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea
SMILESCOc1ccc(-n2cc(/C=N\NC(N)=S)cc2C)cc1
InChIInChI=1S/C14H16N4OS/c1-10-7-11(8-16-17-14(15)20)9-18(10)12-3-5-13(19-2)6-4-12/h3-9H,1-2H3,(H3,15,17,20)/b16-8-
InChIKeyVHFYUTHLPIYQOB-PXNMLYILSA-N
XLogP1.96
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.96
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]benzamide
CID 50857660
2-(3-methoxyphenyl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]acetamide
CID 50857597
2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 50857637
N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 50857678
2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 50857638
N-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine
CID 50857580
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
2-(3-methoxyphenyl)-N-[(E)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 50857477
N-(2-bromophenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine
CID 50857935
N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 50857758
N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine
CID 50857877
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea (CID 50857651) is [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea is COc1ccc(-n2cc(/C=N\NC(N)=S)cc2C)cc1.
What is the InChIKey of [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is VHFYUTHLPIYQOB-PXNMLYILSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-10-7-11(8-16-17-14(15)20)9-18(10)12-3-5-13(19-2)6-4-12/h3-9H,1-2H3,(H3,15,17,20)/b16-8-.
What are the key properties of [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea?
[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 288.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 50857651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).