1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea

C20H21N5S2 — CID 167713866

IUPAC1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1sc(Nc2cccc(C)c2)nc1C
InChIInChI=1S/C20H21N5S2/c1-13-8-7-11-17(12-13)23-20-21-14(2)18(27-20)15(3)24-25-19(26)22-16-9-5-4-6-10-16/h4-12H,1-3H3,(H,21,23)(H2,22,25,26)/b24-15+
InChIKeyIJESTYOWGSRRRM-BUVRLJJBSA-N
MW395.56 g/mol
LogP5.21
Rot. Bonds5

About 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea

1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea (PubChem CID 167713866) has the molecular formula C20H21N5S2 and a molecular weight of 395.56 g/mol. Its IUPAC name is 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea
PubChem CID167713866
Molecular FormulaC20H21N5S2
Molecular Weight395.56 g/mol
Exact Mass395.12
IUPAC Name1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1sc(Nc2cccc(C)c2)nc1C
InChIInChI=1S/C20H21N5S2/c1-13-8-7-11-17(12-13)23-20-21-14(2)18(27-20)15(3)24-25-19(26)22-16-9-5-4-6-10-16/h4-12H,1-3H3,(H,21,23)(H2,22,25,26)/b24-15+
InChIKeyIJESTYOWGSRRRM-BUVRLJJBSA-N
XLogP5.21
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.56
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea
CID 167713850
4-methyl-2-(3-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152765
4-methyl-2-(4-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152942
bis(2-anilino-4-methyl-1,3-thiazol-5-yl)methanone
CID 87664196
N-(3,5-dimethoxyphenyl)-4-methyl-2-(3-methylanilino)-1,3-thiazole-5-carboxamide
CID 53152783
1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 24938319
1-[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 46285576
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
[(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino]thiourea
CID 14612310
1-(3-methylphenyl)-3-[(Z)-(2-methyl-1-phenylpropylidene)amino]thiourea
CID 6510688
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
4-methyl-2-(methylamino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110386385

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea (CID 167713866) is 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea is C/C(=N\NC(=S)Nc1ccccc1)c1sc(Nc2cccc(C)c2)nc1C.
What is the InChIKey of 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea?
The InChIKey is IJESTYOWGSRRRM-BUVRLJJBSA-N. The full InChI is InChI=1S/C20H21N5S2/c1-13-8-7-11-17(12-13)23-20-21-14(2)18(27-20)15(3)24-25-19(26)22-16-9-5-4-6-10-16/h4-12H,1-3H3,(H,21,23)(H2,22,25,26)/b24-15+.
What are the key properties of 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea?
1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea has a molecular weight of 395.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 167713866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).