1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea

C22H31BrN6S — CID 87643521

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea
SMILESCc1nc(NC2CCC(NC(=S)Nc3c(C)cc(Br)cc3C)CC2)cc(N(C)C)n1
InChIInChI=1S/C22H31BrN6S/c1-13-10-16(23)11-14(2)21(13)28-22(30)27-18-8-6-17(7-9-18)26-19-12-20(29(4)5)25-15(3)24-19/h10-12,17-18H,6-9H2,1-5H3,(H,24,25,26)(H2,27,28,30)
InChIKeyOOVUERIOVOVLTH-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.94
Rot. Bonds5

About 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea

1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea (PubChem CID 87643521) has the molecular formula C22H31BrN6S and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea
PubChem CID87643521
Molecular FormulaC22H31BrN6S
Molecular Weight491.50 g/mol
Exact Mass490.15
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea
SMILESCc1nc(NC2CCC(NC(=S)Nc3c(C)cc(Br)cc3C)CC2)cc(N(C)C)n1
InChIInChI=1S/C22H31BrN6S/c1-13-10-16(23)11-14(2)21(13)28-22(30)27-18-8-6-17(7-9-18)26-19-12-20(29(4)5)25-15(3)24-19/h10-12,17-18H,6-9H2,1-5H3,(H,24,25,26)(H2,27,28,30)
InChIKeyOOVUERIOVOVLTH-UHFFFAOYSA-N
XLogP4.94
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea (CID 87643521) is 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea is Cc1nc(NC2CCC(NC(=S)Nc3c(C)cc(Br)cc3C)CC2)cc(N(C)C)n1.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea?
The InChIKey is OOVUERIOVOVLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN6S/c1-13-10-16(23)11-14(2)21(13)28-22(30)27-18-8-6-17(7-9-18)26-19-12-20(29(4)5)25-15(3)24-19/h10-12,17-18H,6-9H2,1-5H3,(H,24,25,26)(H2,27,28,30).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea?
1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea has a molecular weight of 491.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 87643521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).