1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea

C21H27N3OS — CID 8600037

IUPAC1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCc2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C21H27N3OS/c1-16-11-17(2)13-20(12-16)23-21(26)22-14-18-3-5-19(6-4-18)15-24-7-9-25-10-8-24/h3-6,11-13H,7-10,14-15H2,1-2H3,(H2,22,23,26)
InChIKeyVZKQIDHSYMOIIO-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.62
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea

1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea (PubChem CID 8600037) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
PubChem CID8600037
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCc2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C21H27N3OS/c1-16-11-17(2)13-20(12-16)23-21(26)22-14-18-3-5-19(6-4-18)15-24-7-9-25-10-8-24/h3-6,11-13H,7-10,14-15H2,1-2H3,(H2,22,23,26)
InChIKeyVZKQIDHSYMOIIO-UHFFFAOYSA-N
XLogP3.62
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.62
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

2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3515885
1-(3-ethylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea
CID 4152907
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hydroxylamine
CID 117318560
2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3511089
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110913818
3,4-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17397484
5-amino-2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 120640346
2-(4-methylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3511248
5-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 29475175
N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
CID 5305801
3-acetamido-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 78876482
1-(2-chlorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 94494667

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea (CID 8600037) is 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea is Cc1cc(C)cc(NC(=S)NCc2ccc(CN3CCOCC3)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is VZKQIDHSYMOIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-16-11-17(2)13-20(12-16)23-21(26)22-14-18-3-5-19(6-4-18)15-24-7-9-25-10-8-24/h3-6,11-13H,7-10,14-15H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea?
1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 369.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 8600037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).