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

C20H28N6OS — CID 17090064

IUPAC1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
SMILESCOCCC/N=C(\NC(=S)Nc1cccc(C)c1C)Nc1nc(C)cc(C)n1
InChIInChI=1S/C20H28N6OS/c1-13-8-6-9-17(16(13)4)24-20(28)26-18(21-10-7-11-27-5)25-19-22-14(2)12-15(3)23-19/h6,8-9,12H,7,10-11H2,1-5H3,(H3,21,22,23,24,25,26,28)
InChIKeyNWDOBWJCOZHHAV-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.50
Rot. Bonds6

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

1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea (PubChem CID 17090064) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
PubChem CID17090064
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
SMILESCOCCC/N=C(\NC(=S)Nc1cccc(C)c1C)Nc1nc(C)cc(C)n1
InChIInChI=1S/C20H28N6OS/c1-13-8-6-9-17(16(13)4)24-20(28)26-18(21-10-7-11-27-5)25-19-22-14(2)12-15(3)23-19/h6,8-9,12H,7,10-11H2,1-5H3,(H3,21,22,23,24,25,26,28)
InChIKeyNWDOBWJCOZHHAV-UHFFFAOYSA-N
XLogP3.50
TPSA83.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090046
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
CID 17089072
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089305
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090060
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089960
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 17090042
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089607
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 17089946
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089690
1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea
CID 17089583
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 16584027
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea (CID 17090064) is 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea is COCCC/N=C(\NC(=S)Nc1cccc(C)c1C)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea?
The InChIKey is NWDOBWJCOZHHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-13-8-6-9-17(16(13)4)24-20(28)26-18(21-10-7-11-27-5)25-19-22-14(2)12-15(3)23-19/h6,8-9,12H,7,10-11H2,1-5H3,(H3,21,22,23,24,25,26,28).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea?
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea has a molecular weight of 400.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea is sourced from PubChem (CID 17090064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).