1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea

C21H30N6O2S — CID 23027635

IUPAC1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
SMILESCOc1ccc(NC(=S)NC2CCC(Nc3nccc(N(C)C)n3)CC2)c(OC)c1
InChIInChI=1S/C21H30N6O2S/c1-27(2)19-11-12-22-20(26-19)23-14-5-7-15(8-6-14)24-21(30)25-17-10-9-16(28-3)13-18(17)29-4/h9-15H,5-8H2,1-4H3,(H,22,23,26)(H2,24,25,30)
InChIKeyAOEAWLWGYLYLIZ-UHFFFAOYSA-N
MW430.58 g/mol
LogP3.27
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea

1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea (PubChem CID 23027635) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
PubChem CID23027635
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
SMILESCOc1ccc(NC(=S)NC2CCC(Nc3nccc(N(C)C)n3)CC2)c(OC)c1
InChIInChI=1S/C21H30N6O2S/c1-27(2)19-11-12-22-20(26-19)23-14-5-7-15(8-6-14)24-21(30)25-17-10-9-16(28-3)13-18(17)29-4/h9-15H,5-8H2,1-4H3,(H,22,23,26)(H2,24,25,30)
InChIKeyAOEAWLWGYLYLIZ-UHFFFAOYSA-N
XLogP3.27
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea
CID 23027375
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
CID 23027493
1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027871
1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
CID 7450087
1-(2,3-dihydro-1H-inden-2-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 8547035
2-(cyclopropylamino)-N-(2,5-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109295653
2-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 139010596
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 43813849
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
4-N-cyclopropyl-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112882303

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea (CID 23027635) is 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea is COc1ccc(NC(=S)NC2CCC(Nc3nccc(N(C)C)n3)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea?
The InChIKey is AOEAWLWGYLYLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-27(2)19-11-12-22-20(26-19)23-14-5-7-15(8-6-14)24-21(30)25-17-10-9-16(28-3)13-18(17)29-4/h9-15H,5-8H2,1-4H3,(H,22,23,26)(H2,24,25,30).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea has a molecular weight of 430.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 23027635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).