1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea

C20H22N6S2 — CID 17089607

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/Cc2cccs2)NC(=S)Nc2ccccc2C)n1
InChIInChI=1S/C20H22N6S2/c1-13-7-4-5-9-17(13)24-20(27)26-18(21-12-16-8-6-10-28-16)25-19-22-14(2)11-15(3)23-19/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25,26,27)
InChIKeyCTONEJJSBXSOHO-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.42
Rot. Bonds4

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea (PubChem CID 17089607) has the molecular formula C20H22N6S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
PubChem CID17089607
Molecular FormulaC20H22N6S2
Molecular Weight410.57 g/mol
Exact Mass410.13
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/Cc2cccs2)NC(=S)Nc2ccccc2C)n1
InChIInChI=1S/C20H22N6S2/c1-13-7-4-5-9-17(13)24-20(27)26-18(21-12-16-8-6-10-28-16)25-19-22-14(2)11-15(3)23-19/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25,26,27)
InChIKeyCTONEJJSBXSOHO-UHFFFAOYSA-N
XLogP4.42
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-ethylphenyl)thiourea
CID 17089608
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089609
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-phenylurea
CID 17091262
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-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089012
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
CID 17089620
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089305
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'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090064

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea (CID 17089607) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea is Cc1cc(C)nc(N/C(=N/Cc2cccs2)NC(=S)Nc2ccccc2C)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea?
The InChIKey is CTONEJJSBXSOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S2/c1-13-7-4-5-9-17(13)24-20(27)26-18(21-12-16-8-6-10-28-16)25-19-22-14(2)11-15(3)23-19/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25,26,27).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea has a molecular weight of 410.57 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 17089607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).