1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea

C16H20ClN5OS2 — CID 135817730

IUPAC1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIInChI=1S/C16H20ClN5OS2/c1-2-23-10-6-9-18-15(24)22-19-11-13-14(17)21-16(25-13)20-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,20,21)(H2,18,22,24)/b19-11+
InChIKeyRODXGCUZEDGPHY-YBFXNURJSA-N
MW397.96 g/mol
LogP3.76
Rot. Bonds9

About 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea

1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea (PubChem CID 135817730) has the molecular formula C16H20ClN5OS2 and a molecular weight of 397.96 g/mol. Its IUPAC name is 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea
PubChem CID135817730
Molecular FormulaC16H20ClN5OS2
Molecular Weight397.96 g/mol
Exact Mass397.08
IUPAC Name1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIInChI=1S/C16H20ClN5OS2/c1-2-23-10-6-9-18-15(24)22-19-11-13-14(17)21-16(25-13)20-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,20,21)(H2,18,22,24)/b19-11+
InChIKeyRODXGCUZEDGPHY-YBFXNURJSA-N
XLogP3.76
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.96
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
CID 135612521
4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine
CID 135576309
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxypropyl)thiourea
CID 135817715
1-(3-ethoxypropyl)-3-(1-phenylpropyl)thiourea
CID 115596881
1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135817713
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea
CID 43076238
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111223964
1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
CID 115570564
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
CID 100565275

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea (CID 135817730) is 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)N/N=C/c1sc(Nc2ccccc2)nc1Cl.
What is the InChIKey of 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea?
The InChIKey is RODXGCUZEDGPHY-YBFXNURJSA-N. The full InChI is InChI=1S/C16H20ClN5OS2/c1-2-23-10-6-9-18-15(24)22-19-11-13-14(17)21-16(25-13)20-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,20,21)(H2,18,22,24)/b19-11+.
What are the key properties of 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea?
1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea has a molecular weight of 397.96 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 135817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).