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

C20H28N6S — CID 17089072

IUPAC1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/CC(C)C)NC(=S)Nc2cccc(C)c2C)n1
InChIInChI=1S/C20H28N6S/c1-12(2)11-21-18(25-19-22-14(4)10-15(5)23-19)26-20(27)24-17-9-7-8-13(3)16(17)6/h7-10,12H,11H2,1-6H3,(H3,21,22,23,24,25,26,27)
InChIKeyUNEWDUXLBUTHDB-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.12
Rot. Bonds4

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

1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea (PubChem CID 17089072) has the molecular formula C20H28N6S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
PubChem CID17089072
Molecular FormulaC20H28N6S
Molecular Weight384.55 g/mol
Exact Mass384.21
IUPAC Name1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/CC(C)C)NC(=S)Nc2cccc(C)c2C)n1
InChIInChI=1S/C20H28N6S/c1-12(2)11-21-18(25-19-22-14(4)10-15(5)23-19)26-20(27)24-17-9-7-8-13(3)16(17)6/h7-10,12H,11H2,1-6H3,(H3,21,22,23,24,25,26,27)
InChIKeyUNEWDUXLBUTHDB-UHFFFAOYSA-N
XLogP4.12
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.12
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-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090064
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089305
1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
CID 17089059
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089607
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'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089690
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089960
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088903
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089094
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088970
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
CID 17089620

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea (CID 17089072) is 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea is Cc1cc(C)nc(N/C(=N/CC(C)C)NC(=S)Nc2cccc(C)c2C)n1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea?
The InChIKey is UNEWDUXLBUTHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6S/c1-12(2)11-21-18(25-19-22-14(4)10-15(5)23-19)26-20(27)24-17-9-7-8-13(3)16(17)6/h7-10,12H,11H2,1-6H3,(H3,21,22,23,24,25,26,27).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea?
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea has a molecular weight of 384.55 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea is sourced from PubChem (CID 17089072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).