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

C18H22Cl2N6S — CID 17089059

IUPAC1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/CC(C)C)NC(=S)Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H22Cl2N6S/c1-10(2)9-21-16(25-17-22-11(3)7-12(4)23-17)26-18(27)24-15-6-5-13(19)8-14(15)20/h5-8,10H,9H2,1-4H3,(H3,21,22,23,24,25,26,27)
InChIKeyDBVFZSJQUBUBMA-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.81
Rot. Bonds4

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

1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea (PubChem CID 17089059) has the molecular formula C18H22Cl2N6S and a molecular weight of 425.39 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
PubChem CID17089059
Molecular FormulaC18H22Cl2N6S
Molecular Weight425.39 g/mol
Exact Mass424.10
IUPAC Name1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/CC(C)C)NC(=S)Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H22Cl2N6S/c1-10(2)9-21-16(25-17-22-11(3)7-12(4)23-17)26-18(27)24-15-6-5-13(19)8-14(15)20/h5-8,10H,9H2,1-4H3,(H3,21,22,23,24,25,26,27)
InChIKeyDBVFZSJQUBUBMA-UHFFFAOYSA-N
XLogP4.81
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.81
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'-(2-methylpropyl)carbamimidoyl]thiourea
CID 17089072
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17090130
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088935
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089502
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089420
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088903
1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089348
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'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17089266
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248
1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089350

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea (CID 17089059) is 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea is Cc1cc(C)nc(N/C(=N/CC(C)C)NC(=S)Nc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea?
The InChIKey is DBVFZSJQUBUBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6S/c1-10(2)9-21-16(25-17-22-11(3)7-12(4)23-17)26-18(27)24-15-6-5-13(19)8-14(15)20/h5-8,10H,9H2,1-4H3,(H3,21,22,23,24,25,26,27).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea?
1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea has a molecular weight of 425.39 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea is sourced from PubChem (CID 17089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).