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

C8H18N2OS — CID 27444130

IUPAC1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea
SMILESCC[C@H](C)NC(=S)NCCOC
InChIInChI=1S/C8H18N2OS/c1-4-7(2)10-8(12)9-5-6-11-3/h7H,4-6H2,1-3H3,(H2,9,10,12)/t7-/m0/s1
InChIKeyNILMFHOCTBQSIN-ZETCQYMHSA-N
MW190.31 g/mol
LogP0.90
Rot. Bonds5

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

1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 27444130) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea
PubChem CID27444130
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea
SMILESCC[C@H](C)NC(=S)NCCOC
InChIInChI=1S/C8H18N2OS/c1-4-7(2)10-8(12)9-5-6-11-3/h7H,4-6H2,1-3H3,(H2,9,10,12)/t7-/m0/s1
InChIKeyNILMFHOCTBQSIN-ZETCQYMHSA-N
XLogP0.90
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea (CID 27444130) is 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea is CC[C@H](C)NC(=S)NCCOC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is NILMFHOCTBQSIN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-4-7(2)10-8(12)9-5-6-11-3/h7H,4-6H2,1-3H3,(H2,9,10,12)/t7-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea?
1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 190.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 27444130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).