1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea

C15H24N4O4S2 — CID 11668223

IUPAC1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea
SMILESO=C1CC(CCNC(=S)NCCCNC(=S)NCCC2CC(=O)O2)O1
InChIInChI=1S/C15H24N4O4S2/c20-12-8-10(22-12)2-6-18-14(24)16-4-1-5-17-15(25)19-7-3-11-9-13(21)23-11/h10-11H,1-9H2,(H2,16,18,24)(H2,17,19,25)
InChIKeyQUHWZPNVCCSORX-UHFFFAOYSA-N
MW388.52 g/mol
LogP-0.28
Rot. Bonds10

About 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea

1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea (PubChem CID 11668223) has the molecular formula C15H24N4O4S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea
PubChem CID11668223
Molecular FormulaC15H24N4O4S2
Molecular Weight388.52 g/mol
Exact Mass388.12
IUPAC Name1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea
SMILESO=C1CC(CCNC(=S)NCCCNC(=S)NCCC2CC(=O)O2)O1
InChIInChI=1S/C15H24N4O4S2/c20-12-8-10(22-12)2-6-18-14(24)16-4-1-5-17-15(25)19-7-3-11-9-13(21)23-11/h10-11H,1-9H2,(H2,16,18,24)(H2,17,19,25)
InChIKeyQUHWZPNVCCSORX-UHFFFAOYSA-N
XLogP-0.28
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 87986096
1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
CID 11429856
4-dodecyloxetan-2-one
CID 90110174
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea
CID 116508788
(4R)-4-ethyloxetan-2-one
CID 14325240
1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea
CID 113360619
(4R)-4-(aminomethyl)oxetan-2-one
CID 20656326
4,8-diethyl-1,5-dioxocane-2,6-dione
CID 171057524
(4S)-4-(chloromethyl)oxetan-2-one
CID 58067872
1-butyl-3-(6-oxopiperidin-3-yl)thiourea
CID 116508630
1-(3-cyclopropylpropyl)-3-ethylthiourea
CID 115635630

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea?
The IUPAC name of 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea (CID 11668223) is 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea.
What is the SMILES notation for 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea?
The canonical SMILES for 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea is O=C1CC(CCNC(=S)NCCCNC(=S)NCCC2CC(=O)O2)O1.
What is the InChIKey of 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea?
The InChIKey is QUHWZPNVCCSORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S2/c20-12-8-10(22-12)2-6-18-14(24)16-4-1-5-17-15(25)19-7-3-11-9-13(21)23-11/h10-11H,1-9H2,(H2,16,18,24)(H2,17,19,25).
What are the key properties of 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea?
1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea has a molecular weight of 388.52 g/mol, XLogP of -0.28, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea is sourced from PubChem (CID 11668223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).