1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea

C22H31N7OS — CID 17089960

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCCN2CCOCC2)NC(=S)Nc2ccccc2C)n1
InChIInChI=1S/C22H31N7OS/c1-16-7-4-5-8-19(16)26-22(31)28-20(27-21-24-17(2)15-18(3)25-21)23-9-6-10-29-11-13-30-14-12-29/h4-5,7-8,15H,6,9-14H2,1-3H3,(H3,23,24,25,26,27,28,31)
InChIKeyZPLDGZOULKWDSI-UHFFFAOYSA-N
MW441.61 g/mol
LogP2.88
Rot. Bonds6

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea (PubChem CID 17089960) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
PubChem CID17089960
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCCN2CCOCC2)NC(=S)Nc2ccccc2C)n1
InChIInChI=1S/C22H31N7OS/c1-16-7-4-5-8-19(16)26-22(31)28-20(27-21-24-17(2)15-18(3)25-21)23-9-6-10-29-11-13-30-14-12-29/h4-5,7-8,15H,6,9-14H2,1-3H3,(H3,23,24,25,26,27,28,31)
InChIKeyZPLDGZOULKWDSI-UHFFFAOYSA-N
XLogP2.88
TPSA86.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 17089946
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]thiourea
CID 17089932
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089947
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089962
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089920
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089575
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089690
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089094
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089607
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]urea
CID 17089964
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090064
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
CID 17089922

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea (CID 17089960) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea is Cc1cc(C)nc(N/C(=N/CCCN2CCOCC2)NC(=S)Nc2ccccc2C)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea?
The InChIKey is ZPLDGZOULKWDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c1-16-7-4-5-8-19(16)26-22(31)28-20(27-21-24-17(2)15-18(3)25-21)23-9-6-10-29-11-13-30-14-12-29/h4-5,7-8,15H,6,9-14H2,1-3H3,(H3,23,24,25,26,27,28,31).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea has a molecular weight of 441.61 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 17089960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).