1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

C19H21N5OS2 — CID 9231245

IUPAC1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2cc(C)n(-c3nccs3)c2C)cc1
InChIInChI=1S/C19H21N5OS2/c1-13-10-16(14(2)24(13)19-20-8-9-27-19)12-22-23-18(26)21-11-15-4-6-17(25-3)7-5-15/h4-10,12H,11H2,1-3H3,(H2,21,23,26)/b22-12-
InChIKeyZVTLKHLDDGEZDH-UUYOSTAYSA-N
MW399.55 g/mol
LogP3.56
Rot. Bonds6

About 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9231245) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9231245
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2cc(C)n(-c3nccs3)c2C)cc1
InChIInChI=1S/C19H21N5OS2/c1-13-10-16(14(2)24(13)19-20-8-9-27-19)12-22-23-18(26)21-11-15-4-6-17(25-3)7-5-15/h4-10,12H,11H2,1-3H3,(H2,21,23,26)/b22-12-
InChIKeyZVTLKHLDDGEZDH-UUYOSTAYSA-N
XLogP3.56
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9231245) is 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C\c2cc(C)n(-c3nccs3)c2C)cc1.
What is the InChIKey of 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is ZVTLKHLDDGEZDH-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-13-10-16(14(2)24(13)19-20-8-9-27-19)12-22-23-18(26)21-11-15-4-6-17(25-3)7-5-15/h4-10,12H,11H2,1-3H3,(H2,21,23,26)/b22-12-.
What are the key properties of 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 399.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9231245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).