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

C24H40N6S — CID 100791278

IUPAC1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
SMILESC[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCCC2)n1
InChIInChI=1S/C24H40N6S/c1-19-12-8-11-17-30(19)22-18-21(29-15-9-4-5-10-16-29)26-23(27-22)28-24(31)25-20-13-6-2-3-7-14-20/h18-20H,2-17H2,1H3,(H2,25,26,27,28,31)/t19-/m0/s1
InChIKeyNASDFKWRIRCDRV-IBGZPJMESA-N
MW444.69 g/mol
LogP5.24
Rot. Bonds4

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

1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea (PubChem CID 100791278) has the molecular formula C24H40N6S and a molecular weight of 444.69 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
PubChem CID100791278
Molecular FormulaC24H40N6S
Molecular Weight444.69 g/mol
Exact Mass444.30
IUPAC Name1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
SMILESC[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCCC2)n1
InChIInChI=1S/C24H40N6S/c1-19-12-8-11-17-30(19)22-18-21(29-15-9-4-5-10-16-29)26-23(27-22)28-24(31)25-20-13-6-2-3-7-14-20/h18-20H,2-17H2,1H3,(H2,25,26,27,28,31)/t19-/m0/s1
InChIKeyNASDFKWRIRCDRV-IBGZPJMESA-N
XLogP5.24
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 55.24
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-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea 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-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942
1-cyclohexyl-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133180082
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659
1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045755
1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790726
1-cyclopentyl-3-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133180055
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
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-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea (CID 100791278) is 1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea is C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea?
The InChIKey is NASDFKWRIRCDRV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H40N6S/c1-19-12-8-11-17-30(19)22-18-21(29-15-9-4-5-10-16-29)26-23(27-22)28-24(31)25-20-13-6-2-3-7-14-20/h18-20H,2-17H2,1H3,(H2,25,26,27,28,31)/t19-/m0/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea?
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea has a molecular weight of 444.69 g/mol, XLogP of 5.24, 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-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea is sourced from PubChem (CID 100791278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).