1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C19H29ClN4O3S — CID 110508462

IUPAC1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H29ClN4O3S/c1-4-26-17-12-15(11-16(20)18(17)27-14(2)3)13-22-23-19(28)21-5-6-24-7-9-25-10-8-24/h11-14H,4-10H2,1-3H3,(H2,21,23,28)/b22-13+
InChIKeyJIDBMNGMHIIAIQ-LPYMAVHISA-N
MW428.99 g/mol
LogP2.66
Rot. Bonds9

About 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 110508462) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID110508462
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H29ClN4O3S/c1-4-26-17-12-15(11-16(20)18(17)27-14(2)3)13-22-23-19(28)21-5-6-24-7-9-25-10-8-24/h11-14H,4-10H2,1-3H3,(H2,21,23,28)/b22-13+
InChIKeyJIDBMNGMHIIAIQ-LPYMAVHISA-N
XLogP2.66
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 52.66
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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Related Compounds

1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508469
2-[2-bromo-6-ethoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 6038027
1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508421
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135731420
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 126002300
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 136786856
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410232
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411675

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 110508462) is 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is CCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(Cl)c1OC(C)C.
What is the InChIKey of 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is JIDBMNGMHIIAIQ-LPYMAVHISA-N. The full InChI is InChI=1S/C19H29ClN4O3S/c1-4-26-17-12-15(11-16(20)18(17)27-14(2)3)13-22-23-19(28)21-5-6-24-7-9-25-10-8-24/h11-14H,4-10H2,1-3H3,(H2,21,23,28)/b22-13+.
What are the key properties of 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 428.99 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 110508462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).