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

C23H32ClN7OS — CID 17089575

IUPAC1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccc(Cl)cc2)NC(=S)NCCCN2CCOCC2)n1
InChIInChI=1S/C23H32ClN7OS/c1-17-16-18(2)28-22(27-17)29-21(25-10-8-19-4-6-20(24)7-5-19)30-23(33)26-9-3-11-31-12-14-32-15-13-31/h4-7,16H,3,8-15H2,1-2H3,(H3,25,26,27,28,29,30,33)
InChIKeyPCMHKSOZTDVOHY-UHFFFAOYSA-N
MW490.08 g/mol
LogP2.94
Rot. Bonds8

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

1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 17089575) has the molecular formula C23H32ClN7OS and a molecular weight of 490.08 g/mol. Its IUPAC name is 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID17089575
Molecular FormulaC23H32ClN7OS
Molecular Weight490.08 g/mol
Exact Mass489.21
IUPAC Name1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccc(Cl)cc2)NC(=S)NCCCN2CCOCC2)n1
InChIInChI=1S/C23H32ClN7OS/c1-17-16-18(2)28-22(27-17)29-21(25-10-8-19-4-6-20(24)7-5-19)30-23(33)26-9-3-11-31-12-14-32-15-13-31/h4-7,16H,3,8-15H2,1-2H3,(H3,25,26,27,28,29,30,33)
InChIKeyPCMHKSOZTDVOHY-UHFFFAOYSA-N
XLogP2.94
TPSA86.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.08
LogP ≤ 52.94
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'}

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Related Compounds

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089094
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]urea
CID 17089964
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
CID 17089922
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17089574
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]thiourea
CID 17089932
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089960
1-[2-(4-chlorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669391
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 17089946
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-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089510

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 17089575) is 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(C)nc(N/C(=N/CCc2ccc(Cl)cc2)NC(=S)NCCCN2CCOCC2)n1.
What is the InChIKey of 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is PCMHKSOZTDVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7OS/c1-17-16-18(2)28-22(27-17)29-21(25-10-8-19-4-6-20(24)7-5-19)30-23(33)26-9-3-11-31-12-14-32-15-13-31/h4-7,16H,3,8-15H2,1-2H3,(H3,25,26,27,28,29,30,33).
What are the key properties of 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 490.08 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 17089575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).