1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea

C20H27ClN6O4S — CID 17088903

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
SMILESCOc1cc(NC(=S)N/C(=N/CC(OC)OC)Nc2nc(C)cc(C)n2)c(OC)cc1Cl
InChIInChI=1S/C20H27ClN6O4S/c1-11-7-12(2)24-19(23-11)26-18(22-10-17(30-5)31-6)27-20(32)25-14-9-15(28-3)13(21)8-16(14)29-4/h7-9,17H,10H2,1-6H3,(H3,22,23,24,25,26,27,32)
InChIKeyUKFBYZFUAPYXMU-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.14
Rot. Bonds8

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (PubChem CID 17088903) has the molecular formula C20H27ClN6O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
PubChem CID17088903
Molecular FormulaC20H27ClN6O4S
Molecular Weight482.99 g/mol
Exact Mass482.15
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
SMILESCOc1cc(NC(=S)N/C(=N/CC(OC)OC)Nc2nc(C)cc(C)n2)c(OC)cc1Cl
InChIInChI=1S/C20H27ClN6O4S/c1-11-7-12(2)24-19(23-11)26-18(22-10-17(30-5)31-6)27-20(32)25-14-9-15(28-3)13(21)8-16(14)29-4/h7-9,17H,10H2,1-6H3,(H3,22,23,24,25,26,27,32)
InChIKeyUKFBYZFUAPYXMU-UHFFFAOYSA-N
XLogP3.14
TPSA111.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
CID 17089470
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089510
1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 17089753
1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088910
1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089348
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089502
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
1-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
CID 7285525
N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135516406
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17090130
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 17089145
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089420

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (CID 17088903) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is COc1cc(NC(=S)N/C(=N/CC(OC)OC)Nc2nc(C)cc(C)n2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The InChIKey is UKFBYZFUAPYXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O4S/c1-11-7-12(2)24-19(23-11)26-18(22-10-17(30-5)31-6)27-20(32)25-14-9-15(28-3)13(21)8-16(14)29-4/h7-9,17H,10H2,1-6H3,(H3,22,23,24,25,26,27,32).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea has a molecular weight of 482.99 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is sourced from PubChem (CID 17088903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).