1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea

C16H26N6S — CID 100774538

IUPAC1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCC2)n1
InChIInChI=1S/C16H26N6S/c1-2-7-17-16(23)20-15-18-13(21-8-3-4-9-21)12-14(19-15)22-10-5-6-11-22/h12H,2-11H2,1H3,(H2,17,18,19,20,23)
InChIKeyPTCABCXKIDJGQB-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.37
Rot. Bonds5

About 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea

1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea (PubChem CID 100774538) has the molecular formula C16H26N6S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea.

Molecular Properties

Compound Name1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea
PubChem CID100774538
Molecular FormulaC16H26N6S
Molecular Weight334.49 g/mol
Exact Mass334.19
IUPAC Name1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCC2)n1
InChIInChI=1S/C16H26N6S/c1-2-7-17-16(23)20-15-18-13(21-8-3-4-9-21)12-14(19-15)22-10-5-6-11-22/h12H,2-11H2,1H3,(H2,17,18,19,20,23)
InChIKeyPTCABCXKIDJGQB-UHFFFAOYSA-N
XLogP2.37
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4,6-dipyrrolidin-1-ylpyrimidin-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-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774565
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774627
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
CID 100774788
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100773876
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774679
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 133260721
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-propylthiourea
CID 100774926
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 100773967
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea?
The IUPAC name of 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea (CID 100774538) is 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea.
What is the SMILES notation for 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea?
The canonical SMILES for 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea is CCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCC2)n1.
What is the InChIKey of 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea?
The InChIKey is PTCABCXKIDJGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6S/c1-2-7-17-16(23)20-15-18-13(21-8-3-4-9-21)12-14(19-15)22-10-5-6-11-22/h12H,2-11H2,1H3,(H2,17,18,19,20,23).
What are the key properties of 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea?
1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea has a molecular weight of 334.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea is sourced from PubChem (CID 100774538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).