1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea

C18H26N4O4S2 — CID 1176482

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESO=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H26N4O4S2/c23-17(20-21-18(27)19-13-15-5-4-12-26-15)14-6-8-16(9-7-14)28(24,25)22-10-2-1-3-11-22/h6-9,15H,1-5,10-13H2,(H,20,23)(H2,19,21,27)/t15-/m0/s1
InChIKeyJXCONJBTKNTAFL-HNNXBMFYSA-N
MW426.56 g/mol
LogP1.15
Rot. Bonds5

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea

1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea (PubChem CID 1176482) has the molecular formula C18H26N4O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
PubChem CID1176482
Molecular FormulaC18H26N4O4S2
Molecular Weight426.56 g/mol
Exact Mass426.14
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESO=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H26N4O4S2/c23-17(20-21-18(27)19-13-15-5-4-12-26-15)14-6-8-16(9-7-14)28(24,25)22-10-2-1-3-11-22/h6-9,15H,1-5,10-13H2,(H,20,23)(H2,19,21,27)/t15-/m0/s1
InChIKeyJXCONJBTKNTAFL-HNNXBMFYSA-N
XLogP1.15
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea (CID 1176482) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea is O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The InChIKey is JXCONJBTKNTAFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N4O4S2/c23-17(20-21-18(27)19-13-15-5-4-12-26-15)14-6-8-16(9-7-14)28(24,25)22-10-2-1-3-11-22/h6-9,15H,1-5,10-13H2,(H,20,23)(H2,19,21,27)/t15-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea has a molecular weight of 426.56 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 1176482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).