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

C11H22N2OS — CID 97313125

IUPAC1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCC[C@H](C)N(C)C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C11H22N2OS/c1-4-9(2)13(3)11(15)12-8-10-6-5-7-14-10/h9-10H,4-8H2,1-3H3,(H,12,15)/t9-,10-/m0/s1
InChIKeyFKLDLVJBZLORPY-UWVGGRQHSA-N
MW230.38 g/mol
LogP1.77
Rot. Bonds4

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

1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 97313125) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID97313125
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCC[C@H](C)N(C)C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C11H22N2OS/c1-4-9(2)13(3)11(15)12-8-10-6-5-7-14-10/h9-10H,4-8H2,1-3H3,(H,12,15)/t9-,10-/m0/s1
InChIKeyFKLDLVJBZLORPY-UWVGGRQHSA-N
XLogP1.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea
CID 115594187
N'-butan-2-yl-N-(oxolan-2-ylmethyl)oxamide
CID 3149550
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
1-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 97261349
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
(2R)-2-bromo-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 94882952
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8563848

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 97313125) is 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CC[C@H](C)N(C)C(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is FKLDLVJBZLORPY-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-4-9(2)13(3)11(15)12-8-10-6-5-7-14-10/h9-10H,4-8H2,1-3H3,(H,12,15)/t9-,10-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 230.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 97313125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).