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

C20H32N6S — CID 133179006

IUPAC1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
SMILESCC1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CC3)n2)C1
InChIInChI=1S/C20H32N6S/c1-15-7-6-12-26(14-15)18-13-17(25-10-4-2-3-5-11-25)22-19(23-18)24-20(27)21-16-8-9-16/h13,15-16H,2-12,14H2,1H3,(H2,21,22,23,24,27)
InChIKeyUIJHRZAMXRBCDI-UHFFFAOYSA-N
MW388.59 g/mol
LogP3.54
Rot. Bonds4

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

1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea (PubChem CID 133179006) has the molecular formula C20H32N6S and a molecular weight of 388.59 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
PubChem CID133179006
Molecular FormulaC20H32N6S
Molecular Weight388.59 g/mol
Exact Mass388.24
IUPAC Name1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
SMILESCC1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CC3)n2)C1
InChIInChI=1S/C20H32N6S/c1-15-7-6-12-26(14-15)18-13-17(25-10-4-2-3-5-11-25)22-19(23-18)24-20(27)21-16-8-9-16/h13,15-16H,2-12,14H2,1H3,(H2,21,22,23,24,27)
InChIKeyUIJHRZAMXRBCDI-UHFFFAOYSA-N
XLogP3.54
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.54
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-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea 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-cyclopropyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790400
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133179032
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656
1-cycloheptyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125046580
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
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-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-methylthiourea
CID 133260698
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea (CID 133179006) is 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea is CC1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NC3CC3)n2)C1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea?
The InChIKey is UIJHRZAMXRBCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S/c1-15-7-6-12-26(14-15)18-13-17(25-10-4-2-3-5-11-25)22-19(23-18)24-20(27)21-16-8-9-16/h13,15-16H,2-12,14H2,1H3,(H2,21,22,23,24,27).
What are the key properties of 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea?
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea has a molecular weight of 388.59 g/mol, XLogP of 3.54, 4 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-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea is sourced from PubChem (CID 133179006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).