1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C15H22Cl2N3OS+ — CID 8669408

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3OS/c16-13-3-2-12(14(17)10-13)11-19-15(22)18-4-1-5-20-6-8-21-9-7-20/h2-3,10H,1,4-9,11H2,(H2,18,19,22)/p+1
InChIKeyGXSMWVICXAKNOR-UHFFFAOYSA-O
MW363.33 g/mol
LogP1.26
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 8669408) has the molecular formula C15H22Cl2N3OS+ and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID8669408
Molecular FormulaC15H22Cl2N3OS+
Molecular Weight363.33 g/mol
Exact Mass362.09
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3OS/c16-13-3-2-12(14(17)10-13)11-19-15(22)18-4-1-5-20-6-8-21-9-7-20/h2-3,10H,1,4-9,11H2,(H2,18,19,22)/p+1
InChIKeyGXSMWVICXAKNOR-UHFFFAOYSA-O
XLogP1.26
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 2634680
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8730957
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
CID 7160349
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8676518
(2,4-dichlorophenyl)methylthiourea;hydrochloride
CID 46736571
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 8669408) is 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is S=C(NCCC[NH+]1CCOCC1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is GXSMWVICXAKNOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21Cl2N3OS/c16-13-3-2-12(14(17)10-13)11-19-15(22)18-4-1-5-20-6-8-21-9-7-20/h2-3,10H,1,4-9,11H2,(H2,18,19,22)/p+1.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 363.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 8669408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).