1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C19H28N4O4S2 — CID 1176485

IUPAC1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=S)NC[C@H]3CCCO3)cc2)CC1
InChIInChI=1S/C19H28N4O4S2/c1-14-8-10-23(11-9-14)29(25,26)17-6-4-15(5-7-17)18(24)21-22-19(28)20-13-16-3-2-12-27-16/h4-7,14,16H,2-3,8-13H2,1H3,(H,21,24)(H2,20,22,28)/t16-/m1/s1
InChIKeyAAOXDFYOVFAEPG-MRXNPFEDSA-N
MW440.59 g/mol
LogP1.40
Rot. Bonds5

About 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1176485) has the molecular formula C19H28N4O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID1176485
Molecular FormulaC19H28N4O4S2
Molecular Weight440.59 g/mol
Exact Mass440.16
IUPAC Name1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=S)NC[C@H]3CCCO3)cc2)CC1
InChIInChI=1S/C19H28N4O4S2/c1-14-8-10-23(11-9-14)29(25,26)17-6-4-15(5-7-17)18(24)21-22-19(28)20-13-16-3-2-12-27-16/h4-7,14,16H,2-3,8-13H2,1H3,(H,21,24)(H2,20,22,28)/t16-/m1/s1
InChIKeyAAOXDFYOVFAEPG-MRXNPFEDSA-N
XLogP1.40
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.40
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-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1176485) is 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CC1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=S)NC[C@H]3CCCO3)cc2)CC1.
What is the InChIKey of 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is AAOXDFYOVFAEPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N4O4S2/c1-14-8-10-23(11-9-14)29(25,26)17-6-4-15(5-7-17)18(24)21-22-19(28)20-13-16-3-2-12-27-16/h4-7,14,16H,2-3,8-13H2,1H3,(H,21,24)(H2,20,22,28)/t16-/m1/s1.
What are the key properties of 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 440.59 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1176485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).