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

C21H27ClN6OS — CID 17089574

IUPAC1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccc(Cl)cc2)NC(=S)NCC2CCCO2)n1
InChIInChI=1S/C21H27ClN6OS/c1-14-12-15(2)26-20(25-14)27-19(23-10-9-16-5-7-17(22)8-6-16)28-21(30)24-13-18-4-3-11-29-18/h5-8,12,18H,3-4,9-11,13H2,1-2H3,(H3,23,24,25,26,27,28,30)
InChIKeyMDKGFEARXJBKSS-UHFFFAOYSA-N
MW447.01 g/mol
LogP3.40
Rot. Bonds6

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

1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 17089574) has the molecular formula C21H27ClN6OS and a molecular weight of 447.01 g/mol. Its IUPAC name is 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID17089574
Molecular FormulaC21H27ClN6OS
Molecular Weight447.01 g/mol
Exact Mass446.17
IUPAC Name1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccc(Cl)cc2)NC(=S)NCC2CCCO2)n1
InChIInChI=1S/C21H27ClN6OS/c1-14-12-15(2)26-20(25-14)27-19(23-10-9-16-5-7-17(22)8-6-16)28-21(30)24-13-18-4-3-11-29-18/h5-8,12,18H,3-4,9-11,13H2,1-2H3,(H3,23,24,25,26,27,28,30)
InChIKeyMDKGFEARXJBKSS-UHFFFAOYSA-N
XLogP3.40
TPSA83.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)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'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea
CID 17089685
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17090001
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'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089673
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 133254538
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778338
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17090130
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088935

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea (CID 17089574) is 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(C)nc(N/C(=N/CCc2ccc(Cl)cc2)NC(=S)NCC2CCCO2)n1.
What is the InChIKey of 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is MDKGFEARXJBKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6OS/c1-14-12-15(2)26-20(25-14)27-19(23-10-9-16-5-7-17(22)8-6-16)28-21(30)24-13-18-4-3-11-29-18/h5-8,12,18H,3-4,9-11,13H2,1-2H3,(H3,23,24,25,26,27,28,30).
What are the key properties of 1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 447.01 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17089574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).