4-methylsulfinylbutylthiourea

C6H14N2OS2 — CID 72679285

IUPAC4-methylsulfinylbutylthiourea
SMILESCS(=O)CCCCNC(N)=S
InChIInChI=1S/C6H14N2OS2/c1-11(9)5-3-2-4-8-6(7)10/h2-5H2,1H3,(H3,7,8,10)
InChIKeyRTKVEKZEVHZOLI-UHFFFAOYSA-N
MW194.32 g/mol
LogP-0.02
Rot. Bonds5

About 4-methylsulfinylbutylthiourea

4-methylsulfinylbutylthiourea (PubChem CID 72679285) has the molecular formula C6H14N2OS2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-methylsulfinylbutylthiourea.

Molecular Properties

Compound Name4-methylsulfinylbutylthiourea
PubChem CID72679285
Molecular FormulaC6H14N2OS2
Molecular Weight194.32 g/mol
Exact Mass194.05
IUPAC Name4-methylsulfinylbutylthiourea
SMILESCS(=O)CCCCNC(N)=S
InChIInChI=1S/C6H14N2OS2/c1-11(9)5-3-2-4-8-6(7)10/h2-5H2,1H3,(H3,7,8,10)
InChIKeyRTKVEKZEVHZOLI-UHFFFAOYSA-N
XLogP-0.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 5-0.02
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

4-methylsulfinylbutylcarbamodithioic acid
CID 126668836
O-ethyl N-(4-methylsulfinylbutyl)carbamothioate
CID 87106440
(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
CID 10402443
pentylthiourea;hydrochloride
CID 87769181
5-(carbamothioylamino)pentylcarbamic acid
CID 23442541
1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
CID 116510209
tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
1,1-bis(4-methylsulfinylbutyl)thiourea
CID 87793767
12-hydroxydodecylthiourea
CID 121377187
benzyl N-(4-methylsulfinylbutyl)carbamodithioate
CID 11500431
3-(methanesulfonamido)propylthiourea
CID 106335651
methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate
CID 10420982

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinylbutylthiourea?
The IUPAC name of 4-methylsulfinylbutylthiourea (CID 72679285) is 4-methylsulfinylbutylthiourea.
What is the SMILES notation for 4-methylsulfinylbutylthiourea?
The canonical SMILES for 4-methylsulfinylbutylthiourea is CS(=O)CCCCNC(N)=S.
What is the InChIKey of 4-methylsulfinylbutylthiourea?
The InChIKey is RTKVEKZEVHZOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS2/c1-11(9)5-3-2-4-8-6(7)10/h2-5H2,1H3,(H3,7,8,10).
What are the key properties of 4-methylsulfinylbutylthiourea?
4-methylsulfinylbutylthiourea has a molecular weight of 194.32 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinylbutylthiourea is sourced from PubChem (CID 72679285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).