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

C18H26N4O4S2 — CID 1176481

IUPAC1-[[(2R)-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-/m1/s1
InChIKeyJXCONJBTKNTAFL-OAHLLOKOSA-N
MW426.56 g/mol
LogP1.15
Rot. Bonds5

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

1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea (PubChem CID 1176481) has the molecular formula C18H26N4O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
PubChem CID1176481
Molecular FormulaC18H26N4O4S2
Molecular Weight426.56 g/mol
Exact Mass426.14
IUPAC Name1-[[(2R)-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-/m1/s1
InChIKeyJXCONJBTKNTAFL-OAHLLOKOSA-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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Related Compounds

N-{[(3-Methoxypropyl)carbamothioyl]amino}-4-(4-methylpiperidin-1-ylsulfonyl)benzamide
CID 3169069
1-[(3-Morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4311920
1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57384116
1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57384117
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate
CID 57392250
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate
CID 57394009
4-(Morpholine-4-sulfonyl)-N-{[(oxolan-2-ylmethyl)carbamothioyl]amino}benzamide
CID 3169071
4-(1-piperidinylsulfonyl)-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2872881
4-morpholin-4-ylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1116393
1-Ethyl-3-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
CID 2119192
1-(Oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
CID 3325428
1-[(2-Fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4552419

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea (CID 1176481) is 1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-[[(2R)-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-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The InChIKey is JXCONJBTKNTAFL-OAHLLOKOSA-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-/m1/s1.
What are the key properties of 1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
1-[[(2R)-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-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 1176481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).