1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C16H25N3OS — CID 2725458

IUPAC1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCOCC2)cc1C
InChIInChI=1S/C16H25N3OS/c1-13-4-5-15(12-14(13)2)18-16(21)17-6-3-7-19-8-10-20-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,21)
InChIKeySZAOSWSGSOQHGI-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.31
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2725458) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2725458
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCOCC2)cc1C
InChIInChI=1S/C16H25N3OS/c1-13-4-5-15(12-14(13)2)18-16(21)17-6-3-7-19-8-10-20-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,21)
InChIKeySZAOSWSGSOQHGI-UHFFFAOYSA-N
XLogP2.31
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(4-cyanophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 718360
N'-(3,4-dimethylphenyl)-N,N-dimethylthiourea
CID 2731044
4-(N-(P-Tolyl)carbamoyl)morpholine
CID 790704
N-(2-methylphenyl)morpholine-4-carbothioamide
CID 700015
1-(2-Hydroxy-ethyl)-3-phenyl-1-p-tolyl-thiourea
CID 820136
1-Benzyl-3-(3,4-dimethylphenyl)thiourea
CID 820146
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
CID 851459
N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 972502
1-[2-(Morpholin-4-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 972608
1-(2,5-Dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2731414
N-[4-(butan-2-yl)phenyl]morpholine-4-carboxamide
CID 2880620
N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958159

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 2725458) is 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is SZAOSWSGSOQHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13-4-5-15(12-14(13)2)18-16(21)17-6-3-7-19-8-10-20-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2725458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).