1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C17H25ClN4O2S — CID 110508469

IUPAC1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCCOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1Cl
InChIInChI=1S/C17H25ClN4O2S/c1-2-9-24-16-4-3-14(12-15(16)18)13-20-21-17(25)19-5-6-22-7-10-23-11-8-22/h3-4,12-13H,2,5-11H2,1H3,(H2,19,21,25)/b20-13+
InChIKeyYJNAJHKVBSZFGM-DEDYPNTBSA-N
MW384.93 g/mol
LogP2.26
Rot. Bonds8

About 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 110508469) has the molecular formula C17H25ClN4O2S and a molecular weight of 384.93 g/mol. Its IUPAC name is 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID110508469
Molecular FormulaC17H25ClN4O2S
Molecular Weight384.93 g/mol
Exact Mass384.14
IUPAC Name1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCCOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1Cl
InChIInChI=1S/C17H25ClN4O2S/c1-2-9-24-16-4-3-14(12-15(16)18)13-20-21-17(25)19-5-6-22-7-10-23-11-8-22/h3-4,12-13H,2,5-11H2,1H3,(H2,19,21,25)/b20-13+
InChIKeyYJNAJHKVBSZFGM-DEDYPNTBSA-N
XLogP2.26
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.26
H-Bond Donors ≤ 52
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-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508462
1-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508421
1-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508432
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8660334
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508570
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411675
1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508502
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135731420

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 110508469) is 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is CCCOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1Cl.
What is the InChIKey of 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is YJNAJHKVBSZFGM-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H25ClN4O2S/c1-2-9-24-16-4-3-14(12-15(16)18)13-20-21-17(25)19-5-6-22-7-10-23-11-8-22/h3-4,12-13H,2,5-11H2,1H3,(H2,19,21,25)/b20-13+.
What are the key properties of 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 384.93 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 110508469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).