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

C15H21ClN4O3S — CID 110508502

IUPAC1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(Cl)c1O
InChIInChI=1S/C15H21ClN4O3S/c1-22-12-3-2-11(13(16)14(12)21)10-18-19-15(24)17-4-5-20-6-8-23-9-7-20/h2-3,10,21H,4-9H2,1H3,(H2,17,19,24)/b18-10+
InChIKeyCRLPDYPXDHOGRT-VCHYOVAHSA-N
MW372.88 g/mol
LogP1.18
Rot. Bonds6

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

1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 110508502) has the molecular formula C15H21ClN4O3S and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID110508502
Molecular FormulaC15H21ClN4O3S
Molecular Weight372.88 g/mol
Exact Mass372.10
IUPAC Name1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(Cl)c1O
InChIInChI=1S/C15H21ClN4O3S/c1-22-12-3-2-11(13(16)14(12)21)10-18-19-15(24)17-4-5-20-6-8-23-9-7-20/h2-3,10,21H,4-9H2,1H3,(H2,17,19,24)/b18-10+
InChIKeyCRLPDYPXDHOGRT-VCHYOVAHSA-N
XLogP1.18
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 51.18
H-Bond Donors ≤ 53
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-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135731420
1-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508432
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 136786856
1-[(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2402954
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508469
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 162667099
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508506
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 110508502) is 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is COc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(Cl)c1O.
What is the InChIKey of 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is CRLPDYPXDHOGRT-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H21ClN4O3S/c1-22-12-3-2-11(13(16)14(12)21)10-18-19-15(24)17-4-5-20-6-8-23-9-7-20/h2-3,10,21H,4-9H2,1H3,(H2,17,19,24)/b18-10+.
What are the key properties of 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 372.88 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 110508502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).