1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea

C20H20N4S — CID 963301

IUPAC1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea
SMILESCc1cc(C=NNC(=S)Nc2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H20N4S/c1-15-13-17(16(2)24(15)19-11-7-4-8-12-19)14-21-23-20(25)22-18-9-5-3-6-10-18/h3-14H,1-2H3,(H2,22,23,25)
InChIKeyUTCDYVXGOQAHGW-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.41
Rot. Bonds4

About 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea

1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea (PubChem CID 963301) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea
PubChem CID963301
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea
SMILESCc1cc(C=NNC(=S)Nc2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H20N4S/c1-15-13-17(16(2)24(15)19-11-7-4-8-12-19)14-21-23-20(25)22-18-9-5-3-6-10-18/h3-14H,1-2H3,(H2,22,23,25)
InChIKeyUTCDYVXGOQAHGW-UHFFFAOYSA-N
XLogP4.41
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_I(3)', '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'}

Analyze 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782
[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5415234
N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]furan-2-carboxamide
CID 126002888
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 94833409
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833779

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea (CID 963301) is 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea is Cc1cc(C=NNC(=S)Nc2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is UTCDYVXGOQAHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-15-13-17(16(2)24(15)19-11-7-4-8-12-19)14-21-23-20(25)22-18-9-5-3-6-10-18/h3-14H,1-2H3,(H2,22,23,25).
What are the key properties of 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea?
1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 348.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 963301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).