1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea

C18H28N4O4S2 — CID 3169069

IUPAC1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea
SMILESCOCCCNC(=S)NNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H28N4O4S2/c1-14-8-11-22(12-9-14)28(24,25)16-6-4-15(5-7-16)17(23)20-21-18(27)19-10-3-13-26-2/h4-7,14H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,27)
InChIKeyVZXNGMLIGCTXKW-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.25
Rot. Bonds7

About 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea

1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea (PubChem CID 3169069) has the molecular formula C18H28N4O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea
PubChem CID3169069
Molecular FormulaC18H28N4O4S2
Molecular Weight428.58 g/mol
Exact Mass428.16
IUPAC Name1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea
SMILESCOCCCNC(=S)NNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H28N4O4S2/c1-14-8-11-22(12-9-14)28(24,25)16-6-4-15(5-7-16)17(23)20-21-18(27)19-10-3-13-26-2/h4-7,14H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,27)
InChIKeyVZXNGMLIGCTXKW-UHFFFAOYSA-N
XLogP1.25
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea (CID 3169069) is 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea is COCCCNC(=S)NNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea?
The InChIKey is VZXNGMLIGCTXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S2/c1-14-8-11-22(12-9-14)28(24,25)16-6-4-15(5-7-16)17(23)20-21-18(27)19-10-3-13-26-2/h4-7,14H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,27).
What are the key properties of 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea?
1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea has a molecular weight of 428.58 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea is sourced from PubChem (CID 3169069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).