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

C20H34N6S — CID 100774788

IUPAC1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCC[C@@H](C)C2)n1
InChIInChI=1S/C20H34N6S/c1-3-10-21-20(27)24-19-22-17(25-11-6-4-5-7-12-25)14-18(23-19)26-13-8-9-16(2)15-26/h14,16H,3-13,15H2,1-2H3,(H2,21,22,23,24,27)/t16-/m1/s1
InChIKeyGPXPONSXRVRQFS-MRXNPFEDSA-N
MW390.60 g/mol
LogP3.79
Rot. Bonds5

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

1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea (PubChem CID 100774788) has the molecular formula C20H34N6S and a molecular weight of 390.60 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
PubChem CID100774788
Molecular FormulaC20H34N6S
Molecular Weight390.60 g/mol
Exact Mass390.26
IUPAC Name1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCC[C@@H](C)C2)n1
InChIInChI=1S/C20H34N6S/c1-3-10-21-20(27)24-19-22-17(25-11-6-4-5-7-12-25)14-18(23-19)26-13-8-9-16(2)15-26/h14,16H,3-13,15H2,1-2H3,(H2,21,22,23,24,27)/t16-/m1/s1
InChIKeyGPXPONSXRVRQFS-MRXNPFEDSA-N
XLogP3.79
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774627
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774565
1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea
CID 100774538
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777560
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133253372
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785572
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea
CID 125048115
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 133179006

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea (CID 100774788) is 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea is CCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCC[C@@H](C)C2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea?
The InChIKey is GPXPONSXRVRQFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H34N6S/c1-3-10-21-20(27)24-19-22-17(25-11-6-4-5-7-12-25)14-18(23-19)26-13-8-9-16(2)15-26/h14,16H,3-13,15H2,1-2H3,(H2,21,22,23,24,27)/t16-/m1/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea?
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea has a molecular weight of 390.60 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea is sourced from PubChem (CID 100774788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).