1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea

C22H30N6S — CID 17089177

IUPAC1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N/C(=N\C2CCCCC2)Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H30N6S/c1-14-10-15(2)12-19(11-14)26-22(29)28-21(25-18-8-6-5-7-9-18)27-20-23-16(3)13-17(4)24-20/h10-13,18H,5-9H2,1-4H3,(H3,23,24,25,26,27,28,29)
InChIKeyPLFHUTVYVJYTKE-UHFFFAOYSA-N
MW410.59 g/mol
LogP4.80
Rot. Bonds3

About 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea

1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 17089177) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID17089177
Molecular FormulaC22H30N6S
Molecular Weight410.59 g/mol
Exact Mass410.23
IUPAC Name1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N/C(=N\C2CCCCC2)Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H30N6S/c1-14-10-15(2)12-19(11-14)26-22(29)28-21(25-18-8-6-5-7-9-18)27-20-23-16(3)13-17(4)24-20/h10-13,18H,5-9H2,1-4H3,(H3,23,24,25,26,27,28,29)
InChIKeyPLFHUTVYVJYTKE-UHFFFAOYSA-N
XLogP4.80
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea
CID 2960768
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 17089145
1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089128
1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17078265
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089828
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]thiourea
CID 17089932
1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088910
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089847
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
CID 17090251
1-amino-2-cyclohexyl-3-(3-fluoro-5-methylphenyl)guanidine
CID 116515705

Frequently Asked Questions

What is the IUPAC name of 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea (CID 17089177) is 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)N/C(=N\C2CCCCC2)Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is PLFHUTVYVJYTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S/c1-14-10-15(2)12-19(11-14)26-22(29)28-21(25-18-8-6-5-7-9-18)27-20-23-16(3)13-17(4)24-20/h10-13,18H,5-9H2,1-4H3,(H3,23,24,25,26,27,28,29).
What are the key properties of 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea?
1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 410.59 g/mol, XLogP of 4.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 17089177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).