1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea

C17H24N4O5S2 — CID 4311920

IUPAC1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H24N4O5S2/c22-16(19-20-17(27)18-12-14-4-2-8-26-14)13-3-1-5-15(11-13)28(23,24)21-6-9-25-10-7-21/h1,3,5,11,14H,2,4,6-10,12H2,(H,19,22)(H2,18,20,27)
InChIKeyVJXGUZLKSIAWIK-UHFFFAOYSA-N
MW428.54 g/mol
LogP-0.00
Rot. Bonds5

About 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea

1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4311920) has the molecular formula C17H24N4O5S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4311920
Molecular FormulaC17H24N4O5S2
Molecular Weight428.54 g/mol
Exact Mass428.12
IUPAC Name1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H24N4O5S2/c22-16(19-20-17(27)18-12-14-4-2-8-26-14)13-3-1-5-15(11-13)28(23,24)21-6-9-25-10-7-21/h1,3,5,11,14H,2,4,6-10,12H2,(H,19,22)(H2,18,20,27)
InChIKeyVJXGUZLKSIAWIK-UHFFFAOYSA-N
XLogP-0.00
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(3-Methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea
CID 3169069
N-[(oxolan-2-yl)methyl]-3-(piperidine-1-sulfonyl)benzamide
CID 16300634
3-(3-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 4879627
1-[(4-Morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3169071
3-[(4-methyl-1-piperidinyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2953675
3-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2963679
1-Ethyl-3-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
CID 2119192
1-[(2-Fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4552419
1-[[3-[(4-Fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 5198611
1-[(4-Fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-3-propan-2-ylthiourea
CID 7978046
1-Tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
CID 9425527
1-Ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
CID 9468431

Frequently Asked Questions

What is the IUPAC name of 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4311920) is 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is O=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VJXGUZLKSIAWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S2/c22-16(19-20-17(27)18-12-14-4-2-8-26-14)13-3-1-5-15(11-13)28(23,24)21-6-9-25-10-7-21/h1,3,5,11,14H,2,4,6-10,12H2,(H,19,22)(H2,18,20,27).
What are the key properties of 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 428.54 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4311920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).