butylsulfanylthiourea

C5H12N2S2 — CID 141412692

IUPACbutylsulfanylthiourea
SMILESCCCCSNC(N)=S
InChIInChI=1S/C5H12N2S2/c1-2-3-4-9-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKeyXTERKQRAUMUYDE-UHFFFAOYSA-N
MW164.30 g/mol
LogP1.27
Rot. Bonds4

About butylsulfanylthiourea

butylsulfanylthiourea (PubChem CID 141412692) has the molecular formula C5H12N2S2 and a molecular weight of 164.30 g/mol. Its IUPAC name is butylsulfanylthiourea.

Molecular Properties

Compound Namebutylsulfanylthiourea
PubChem CID141412692
Molecular FormulaC5H12N2S2
Molecular Weight164.30 g/mol
Exact Mass164.04
IUPAC Namebutylsulfanylthiourea
SMILESCCCCSNC(N)=S
InChIInChI=1S/C5H12N2S2/c1-2-3-4-9-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKeyXTERKQRAUMUYDE-UHFFFAOYSA-N
XLogP1.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 159121999
CID 159121999
dodecylsulfanylcarbamic acid
CID 88625409
heptyl carbamodithioate
CID 3738854
pentylthiourea;hydrochloride
CID 87769181
N-pentylsulfanylhydroxylamine
CID 88662679
N-cyclobutyl-2-(decylsulfanylamino)-2-sulfanylideneacetamide
CID 88757015
sodium;hydride;octyl carbamodithioate
CID 175140209
pentanethioamide;hydrochloride
CID 140974365
butyl N-butylcarbamodithioate;tungsten
CID 174676976
tetradecan-2-ylthiourea
CID 21132755
N-butylsulfanylmethanesulfonamide
CID 152619436
3-methoxypropylsulfanylurea
CID 174470300

Frequently Asked Questions

What is the IUPAC name of butylsulfanylthiourea?
The IUPAC name of butylsulfanylthiourea (CID 141412692) is butylsulfanylthiourea.
What is the SMILES notation for butylsulfanylthiourea?
The canonical SMILES for butylsulfanylthiourea is CCCCSNC(N)=S.
What is the InChIKey of butylsulfanylthiourea?
The InChIKey is XTERKQRAUMUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S2/c1-2-3-4-9-7-5(6)8/h2-4H2,1H3,(H3,6,7,8).
What are the key properties of butylsulfanylthiourea?
butylsulfanylthiourea has a molecular weight of 164.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanylthiourea is sourced from PubChem (CID 141412692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).