1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea

C20H26N3OS+ — CID 8599954

IUPAC1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
SMILESCc1cccc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)c1
InChIInChI=1S/C20H25N3OS/c1-16-5-4-8-19(13-16)22-20(25)21-14-17-6-2-3-7-18(17)15-23-9-11-24-12-10-23/h2-8,13H,9-12,14-15H2,1H3,(H2,21,22,25)/p+1
InChIKeyZHVPYJMYDCMRBL-UHFFFAOYSA-O
MW356.52 g/mol
LogP1.90
Rot. Bonds5

About 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea

1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea (PubChem CID 8599954) has the molecular formula C20H26N3OS+ and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
PubChem CID8599954
Molecular FormulaC20H26N3OS+
Molecular Weight356.52 g/mol
Exact Mass356.18
IUPAC Name1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
SMILESCc1cccc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)c1
InChIInChI=1S/C20H25N3OS/c1-16-5-4-8-19(13-16)22-20(25)21-14-17-6-2-3-7-18(17)15-23-9-11-24-12-10-23/h2-8,13H,9-12,14-15H2,1H3,(H2,21,22,25)/p+1
InChIKeyZHVPYJMYDCMRBL-UHFFFAOYSA-O
XLogP1.90
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]benzamide
CID 9481202
1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562833
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084
4-(methoxymethyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]benzamide
CID 9481322
(E)-3-(4-bromophenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481446
1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8562925
1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562880
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481514
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
2-(2,4-dimethoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481630
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea
CID 8560093

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea (CID 8599954) is 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea is Cc1cccc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is ZHVPYJMYDCMRBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3OS/c1-16-5-4-8-19(13-16)22-20(25)21-14-17-6-2-3-7-18(17)15-23-9-11-24-12-10-23/h2-8,13H,9-12,14-15H2,1H3,(H2,21,22,25)/p+1.
What are the key properties of 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea?
1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 356.52 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 8599954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).