1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea

C25H30N6S — CID 23027375

IUPAC1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea
SMILESCN(C)c1ccnc(NC2CCC(NC(=S)Nc3ccccc3-c3ccccc3)CC2)n1
InChIInChI=1S/C25H30N6S/c1-31(2)23-16-17-26-24(30-23)27-19-12-14-20(15-13-19)28-25(32)29-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-11,16-17,19-20H,12-15H2,1-2H3,(H,26,27,30)(H2,28,29,32)
InChIKeyAAALZCGGMAPJAD-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.92
Rot. Bonds6

About 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea

1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea (PubChem CID 23027375) has the molecular formula C25H30N6S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea
PubChem CID23027375
Molecular FormulaC25H30N6S
Molecular Weight446.62 g/mol
Exact Mass446.23
IUPAC Name1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea
SMILESCN(C)c1ccnc(NC2CCC(NC(=S)Nc3ccccc3-c3ccccc3)CC2)n1
InChIInChI=1S/C25H30N6S/c1-31(2)23-16-17-26-24(30-23)27-19-12-14-20(15-13-19)28-25(32)29-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-11,16-17,19-20H,12-15H2,1-2H3,(H,26,27,30)(H2,28,29,32)
InChIKeyAAALZCGGMAPJAD-UHFFFAOYSA-N
XLogP4.92
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
CID 23027635
1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 154483881
1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027871
2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027732
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
1-cyclopropyl-3-(2-phenylphenyl)urea
CID 47195783
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
2-N-cyclopentyl-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112884385
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
1-cyclobutyl-3-(2-phenylphenyl)urea
CID 115617882
1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612155

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea?
The IUPAC name of 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea (CID 23027375) is 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea is CN(C)c1ccnc(NC2CCC(NC(=S)Nc3ccccc3-c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea?
The InChIKey is AAALZCGGMAPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6S/c1-31(2)23-16-17-26-24(30-23)27-19-12-14-20(15-13-19)28-25(32)29-22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-11,16-17,19-20H,12-15H2,1-2H3,(H,26,27,30)(H2,28,29,32).
What are the key properties of 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea?
1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea has a molecular weight of 446.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea is sourced from PubChem (CID 23027375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).