1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C11H23N3OS — CID 27450952

IUPAC1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCN(C)CCCNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C11H23N3OS/c1-14(2)7-4-6-12-11(16)13-9-10-5-3-8-15-10/h10H,3-9H2,1-2H3,(H2,12,13,16)/t10-/m1/s1
InChIKeyZIOUUXQNMZSMGZ-SNVBAGLBSA-N
MW245.39 g/mol
LogP0.58
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 27450952) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID27450952
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCN(C)CCCNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C11H23N3OS/c1-14(2)7-4-6-12-11(16)13-9-10-5-3-8-15-10/h10H,3-9H2,1-2H3,(H2,12,13,16)/t10-/m1/s1
InChIKeyZIOUUXQNMZSMGZ-SNVBAGLBSA-N
XLogP0.58
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
N-[3-(dimethylamino)propyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994233
N-[2-(dimethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide
CID 3156704
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
5-(dimethylamino)-2-methylidene-N-(oxolan-2-ylmethyl)pentanamide
CID 175801749
N',N'-dimethyl-N-[2-(oxolan-2-yl)ethyl]propane-1,3-diamine
CID 65164090
1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389873
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 27450952) is 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CN(C)CCCNC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ZIOUUXQNMZSMGZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-14(2)7-4-6-12-11(16)13-9-10-5-3-8-15-10/h10H,3-9H2,1-2H3,(H2,12,13,16)/t10-/m1/s1.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 245.39 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 27450952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).