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

C19H18ClN5S2 — CID 167713850

IUPAC1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1sc(Nc2cccc(Cl)c2)nc1C
InChIInChI=1S/C19H18ClN5S2/c1-12-17(27-19(21-12)23-16-10-6-7-14(20)11-16)13(2)24-25-18(26)22-15-8-4-3-5-9-15/h3-11H,1-2H3,(H,21,23)(H2,22,25,26)/b24-13+
InChIKeyQUHUQDXUIKZJAD-ZMOGYAJESA-N
MW415.98 g/mol
LogP5.56
Rot. Bonds5

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

1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea (PubChem CID 167713850) has the molecular formula C19H18ClN5S2 and a molecular weight of 415.98 g/mol. Its IUPAC name is 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea
PubChem CID167713850
Molecular FormulaC19H18ClN5S2
Molecular Weight415.98 g/mol
Exact Mass415.07
IUPAC Name1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1sc(Nc2cccc(Cl)c2)nc1C
InChIInChI=1S/C19H18ClN5S2/c1-12-17(27-19(21-12)23-16-10-6-7-14(20)11-16)13(2)24-25-18(26)22-15-8-4-3-5-9-15/h3-11H,1-2H3,(H,21,23)(H2,22,25,26)/b24-13+
InChIKeyQUHUQDXUIKZJAD-ZMOGYAJESA-N
XLogP5.56
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.98
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea (CID 167713850) is 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea is C/C(=N\NC(=S)Nc1ccccc1)c1sc(Nc2cccc(Cl)c2)nc1C.
What is the InChIKey of 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea?
The InChIKey is QUHUQDXUIKZJAD-ZMOGYAJESA-N. The full InChI is InChI=1S/C19H18ClN5S2/c1-12-17(27-19(21-12)23-16-10-6-7-14(20)11-16)13(2)24-25-18(26)22-15-8-4-3-5-9-15/h3-11H,1-2H3,(H,21,23)(H2,22,25,26)/b24-13+.
What are the key properties of 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea?
1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea has a molecular weight of 415.98 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[2-(3-chloroanilino)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 167713850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).