1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea

C22H25N7S2 — CID 100780808

IUPAC1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccccc3)n2)CC1
InChIInChI=1S/C22H25N7S2/c1-16-8-12-29(13-9-16)18-14-19(31-22-23-10-5-11-24-22)27-20(26-18)28-21(30)25-15-17-6-3-2-4-7-17/h2-7,10-11,14,16H,8-9,12-13,15H2,1H3,(H2,25,26,27,28,30)
InChIKeyGTLQQDVTFANFCB-UHFFFAOYSA-N
MW451.63 g/mol
LogP4.14
Rot. Bonds6

About 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea

1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (PubChem CID 100780808) has the molecular formula C22H25N7S2 and a molecular weight of 451.63 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
PubChem CID100780808
Molecular FormulaC22H25N7S2
Molecular Weight451.63 g/mol
Exact Mass451.16
IUPAC Name1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccccc3)n2)CC1
InChIInChI=1S/C22H25N7S2/c1-16-8-12-29(13-9-16)18-14-19(31-22-23-10-5-11-24-22)27-20(26-18)28-21(30)25-15-17-6-3-2-4-7-17/h2-7,10-11,14,16H,8-9,12-13,15H2,1H3,(H2,25,26,27,28,30)
InChIKeyGTLQQDVTFANFCB-UHFFFAOYSA-N
XLogP4.14
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]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-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100782777
1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783839
1-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254494
1-[(4-methylphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100782752
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-yl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100781155
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100778690
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 133197117
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781251
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782343
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778768
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
CID 100780879

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (CID 100780808) is 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is CC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccccc3)n2)CC1.
What is the InChIKey of 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The InChIKey is GTLQQDVTFANFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7S2/c1-16-8-12-29(13-9-16)18-14-19(31-22-23-10-5-11-24-22)27-20(26-18)28-21(30)25-15-17-6-3-2-4-7-17/h2-7,10-11,14,16H,8-9,12-13,15H2,1H3,(H2,25,26,27,28,30).
What are the key properties of 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea has a molecular weight of 451.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100780808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).