1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea

C15H28N4O2S2 — CID 8669320

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
SMILESS=C(NCCCNC(=S)NC[C@@H]1CCCO1)NC[C@@H]1CCCO1
InChIInChI=1S/C15H28N4O2S2/c22-14(18-10-12-4-1-8-20-12)16-6-3-7-17-15(23)19-11-13-5-2-9-21-13/h12-13H,1-11H2,(H2,16,18,22)(H2,17,19,23)/t12-,13-/m0/s1
InChIKeyRKZJOUWQGAFZIB-STQMWFEESA-N
MW360.55 g/mol
LogP0.66
Rot. Bonds8

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea

1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea (PubChem CID 8669320) has the molecular formula C15H28N4O2S2 and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
PubChem CID8669320
Molecular FormulaC15H28N4O2S2
Molecular Weight360.55 g/mol
Exact Mass360.17
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
SMILESS=C(NCCCNC(=S)NC[C@@H]1CCCO1)NC[C@@H]1CCCO1
InChIInChI=1S/C15H28N4O2S2/c22-14(18-10-12-4-1-8-20-12)16-6-3-7-17-15(23)19-11-13-5-2-9-21-13/h12-13H,1-11H2,(H2,16,18,22)(H2,17,19,23)/t12-,13-/m0/s1
InChIKeyRKZJOUWQGAFZIB-STQMWFEESA-N
XLogP0.66
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19573140
1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389873
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 97023445
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066
N-(3-formamidopropyl)-N'-(oxolan-2-ylmethyl)oxamide
CID 108507620

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea (CID 8669320) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea is S=C(NCCCNC(=S)NC[C@@H]1CCCO1)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea?
The InChIKey is RKZJOUWQGAFZIB-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N4O2S2/c22-14(18-10-12-4-1-8-20-12)16-6-3-7-17-15(23)19-11-13-5-2-9-21-13/h12-13H,1-11H2,(H2,16,18,22)(H2,17,19,23)/t12-,13-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea has a molecular weight of 360.55 g/mol, XLogP of 0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea is sourced from PubChem (CID 8669320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).