1-butyl-1-sulfanylthiourea

C5H12N2S2 — CID 174995959

IUPAC1-butyl-1-sulfanylthiourea
SMILESCCCCN(S)C(N)=S
InChIInChI=1S/C5H12N2S2/c1-2-3-4-7(9)5(6)8/h9H,2-4H2,1H3,(H2,6,8)
InChIKeyVVMOSHLESIHNAN-UHFFFAOYSA-N
MW164.30 g/mol
LogP1.18
Rot. Bonds3

About 1-butyl-1-sulfanylthiourea

1-butyl-1-sulfanylthiourea (PubChem CID 174995959) has the molecular formula C5H12N2S2 and a molecular weight of 164.30 g/mol. Its IUPAC name is 1-butyl-1-sulfanylthiourea.

Molecular Properties

Compound Name1-butyl-1-sulfanylthiourea
PubChem CID174995959
Molecular FormulaC5H12N2S2
Molecular Weight164.30 g/mol
Exact Mass164.04
IUPAC Name1-butyl-1-sulfanylthiourea
SMILESCCCCN(S)C(N)=S
InChIInChI=1S/C5H12N2S2/c1-2-3-4-7(9)5(6)8/h9H,2-4H2,1H3,(H2,6,8)
InChIKeyVVMOSHLESIHNAN-UHFFFAOYSA-N
XLogP1.18
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-1-sulfanylthiourea
CID 175064271
1,1-dibutylthiourea;zinc
CID 175070562
1-dodecyl-1-sulfanylurea
CID 57291186
1-heptyl-1-methylthiourea
CID 10241584
1-butyl-3,3-dimethyl-1-sulfanylurea
CID 88793724
[butyl(carbamothioyl)sulfamoyl]methanethioamide
CID 175309800
4-[butyl(cyclopropyl)amino]butanethioamide
CID 61441835
hexyl(sulfanyl)carbamic acid
CID 175548234
butyl(pentyl)carbamodithioic acid;copper
CID 174686574
3-amino-1,1-dibutylthiourea;hydrochloride
CID 131954492
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
N,N-dibutylpropanethioamide
CID 45118577

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-sulfanylthiourea?
The IUPAC name of 1-butyl-1-sulfanylthiourea (CID 174995959) is 1-butyl-1-sulfanylthiourea.
What is the SMILES notation for 1-butyl-1-sulfanylthiourea?
The canonical SMILES for 1-butyl-1-sulfanylthiourea is CCCCN(S)C(N)=S.
What is the InChIKey of 1-butyl-1-sulfanylthiourea?
The InChIKey is VVMOSHLESIHNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S2/c1-2-3-4-7(9)5(6)8/h9H,2-4H2,1H3,(H2,6,8).
What are the key properties of 1-butyl-1-sulfanylthiourea?
1-butyl-1-sulfanylthiourea has a molecular weight of 164.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-sulfanylthiourea is sourced from PubChem (CID 174995959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).