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

C9H20N2OS — CID 40553594

IUPAC1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
SMILESCC[C@H](C)NC(=S)NCCCOC
InChIInChI=1S/C9H20N2OS/c1-4-8(2)11-9(13)10-6-5-7-12-3/h8H,4-7H2,1-3H3,(H2,10,11,13)/t8-/m0/s1
InChIKeyHRPBDILYEVORPA-QMMMGPOBSA-N
MW204.34 g/mol
LogP1.29
Rot. Bonds6

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

1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 40553594) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
PubChem CID40553594
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
SMILESCC[C@H](C)NC(=S)NCCCOC
InChIInChI=1S/C9H20N2OS/c1-4-8(2)11-9(13)10-6-5-7-12-3/h8H,4-7H2,1-3H3,(H2,10,11,13)/t8-/m0/s1
InChIKeyHRPBDILYEVORPA-QMMMGPOBSA-N
XLogP1.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.29
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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Related Compounds

1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea
CID 115662333
1,3-di(butan-2-yl)thiourea
CID 5366322
1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
CID 115570086
1-butan-2-yl-3-ethylthiourea
CID 19652064
1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
CID 103601039
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)thiourea
CID 19583934
1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767959
1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
CID 115667334
1-(3-methoxypropyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652817
1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea
CID 115604044
1-butyl-3-heptan-2-ylthiourea
CID 19650957

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea (CID 40553594) is 1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea is CC[C@H](C)NC(=S)NCCCOC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is HRPBDILYEVORPA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-4-8(2)11-9(13)10-6-5-7-12-3/h8H,4-7H2,1-3H3,(H2,10,11,13)/t8-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea?
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 204.34 g/mol, XLogP of 1.29, 6 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-(3-methoxypropyl)thiourea is sourced from PubChem (CID 40553594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).