1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea

About 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea (PubChem CID 100791855) has the molecular formula C27H38N6O2S and a molecular weight of 510.71 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea.

Molecular Properties

Compound Name	1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
PubChem CID	100791855
Molecular Formula	C27H38N6O2S
Molecular Weight	510.71 g/mol
Exact Mass	510.28
IUPAC Name	1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
SMILES	C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1
InChI	InChI=1S/C27H38N6O2S/c1-19-13-20(2)18-33(17-19)25-15-24(32-9-5-3-4-6-10-32)29-26(30-25)31-27(36)28-16-21-7-8-22-23(14-21)35-12-11-34-22/h7-8,14-15,19-20H,3-6,9-13,16-18H2,1-2H3,(H2,28,29,30,31,36)/t19-,20-/m0/s1
InChIKey	GNTVFGAXQKDTAI-PMACEKPBSA-N
XLogP	4.60
TPSA	74.78 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea (CID 100791855) is 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?

The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1.

What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?

The InChIKey is GNTVFGAXQKDTAI-PMACEKPBSA-N. The full InChI is InChI=1S/C27H38N6O2S/c1-19-13-20(2)18-33(17-19)25-15-24(32-9-5-3-4-6-10-32)29-26(30-25)31-27(36)28-16-21-7-8-22-23(14-21)35-12-11-34-22/h7-8,14-15,19-20H,3-6,9-13,16-18H2,1-2H3,(H2,28,29,30,31,36)/t19-,20-/m0/s1.

What are the key properties of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea?

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea has a molecular weight of 510.71 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea is sourced from PubChem (CID 100791855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).