1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea

C14H20ClN3OS — CID 800257

IUPAC1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1
InChIInChI=1S/C14H20ClN3OS/c1-11-10-12(15)2-3-13(11)17-14(20)16-4-5-18-6-8-19-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,20)
InChIKeyITHPKNLAGOPMQX-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.27
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 800257) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID800257
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1
InChIInChI=1S/C14H20ClN3OS/c1-11-10-12(15)2-3-13(11)17-14(20)16-4-5-18-6-8-19-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,20)
InChIKeyITHPKNLAGOPMQX-UHFFFAOYSA-N
XLogP2.27
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
N-(2-methylphenyl)morpholine-4-carbothioamide
CID 700015
N-(4-chloro-2-fluorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 714364
1-(3-Chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 1592843
1-Benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
N-(3,4-dichlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 878979
Thiourea, N'-(4-chloro-2-methylphenyl)-N,N-dimethyl-
CID 3034465
1-(4-Chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea
CID 799307
1-Benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 800263
1-(2,3-Dimethylphenyl)-3-[2-(morpholin-4-yl)ethyl]thiourea
CID 800454
N-(2,4-dichlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 880381
1-(2-Chlorophenyl)-3-[2-(morpholin-4-yl)ethyl]thiourea
CID 883252

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 800257) is 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea is Cc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is ITHPKNLAGOPMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-11-10-12(15)2-3-13(11)17-14(20)16-4-5-18-6-8-19-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,20).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 313.85 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 800257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).