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

C18H25N7S2 — CID 133260778

IUPAC1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCC2C)n1
InChIInChI=1S/C18H25N7S2/c1-3-8-19-17(26)24-16-22-14(25-11-5-4-7-13(25)2)12-15(23-16)27-18-20-9-6-10-21-18/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3,(H2,19,22,23,24,26)
InChIKeyQBMLRHRVPBWTGA-UHFFFAOYSA-N
MW403.58 g/mol
LogP3.49
Rot. Bonds6

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

1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea (PubChem CID 133260778) has the molecular formula C18H25N7S2 and a molecular weight of 403.58 g/mol. Its IUPAC name is 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea
PubChem CID133260778
Molecular FormulaC18H25N7S2
Molecular Weight403.58 g/mol
Exact Mass403.16
IUPAC Name1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCC2C)n1
InChIInChI=1S/C18H25N7S2/c1-3-8-19-17(26)24-16-22-14(25-11-5-4-7-13(25)2)12-15(23-16)27-18-20-9-6-10-21-18/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3,(H2,19,22,23,24,26)
InChIKeyQBMLRHRVPBWTGA-UHFFFAOYSA-N
XLogP3.49
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea 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-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791282
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 133197117
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789371
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133254329
1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776717
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254494
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776915
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133254332
1-benzyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100780808
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790532

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea?
The IUPAC name of 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea (CID 133260778) is 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea.
What is the SMILES notation for 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea?
The canonical SMILES for 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea is CCCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCC2C)n1.
What is the InChIKey of 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea?
The InChIKey is QBMLRHRVPBWTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7S2/c1-3-8-19-17(26)24-16-22-14(25-11-5-4-7-13(25)2)12-15(23-16)27-18-20-9-6-10-21-18/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3,(H2,19,22,23,24,26).
What are the key properties of 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea?
1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea has a molecular weight of 403.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea is sourced from PubChem (CID 133260778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).