1-pentyl-1-sulfanylthiourea

C6H14N2S2 — CID 175064271

IUPAC1-pentyl-1-sulfanylthiourea
SMILESCCCCCN(S)C(N)=S
InChIInChI=1S/C6H14N2S2/c1-2-3-4-5-8(10)6(7)9/h10H,2-5H2,1H3,(H2,7,9)
InChIKeyLNVYYKFPGZITOD-UHFFFAOYSA-N
MW178.33 g/mol
LogP1.57
Rot. Bonds4

About 1-pentyl-1-sulfanylthiourea

1-pentyl-1-sulfanylthiourea (PubChem CID 175064271) has the molecular formula C6H14N2S2 and a molecular weight of 178.33 g/mol. Its IUPAC name is 1-pentyl-1-sulfanylthiourea.

Molecular Properties

Compound Name1-pentyl-1-sulfanylthiourea
PubChem CID175064271
Molecular FormulaC6H14N2S2
Molecular Weight178.33 g/mol
Exact Mass178.06
IUPAC Name1-pentyl-1-sulfanylthiourea
SMILESCCCCCN(S)C(N)=S
InChIInChI=1S/C6H14N2S2/c1-2-3-4-5-8(10)6(7)9/h10H,2-5H2,1H3,(H2,7,9)
InChIKeyLNVYYKFPGZITOD-UHFFFAOYSA-N
XLogP1.57
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.33
LogP ≤ 51.57
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-sulfanylthiourea
CID 174995959
1-dodecyl-1-sulfanylurea
CID 57291186
1-heptyl-1-methylthiourea
CID 10241584
hexyl(sulfanyl)carbamic acid
CID 175548234
1,1-dibutylthiourea;zinc
CID 175070562
(didodecylamino) carbamodithioate
CID 88625724
3-[dodecyl(methyl)amino]propanethioamide
CID 63515133
di(hexacosyl)carbamodithioic acid
CID 154512280
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
molybdenum;octadecyl(octyl)carbamothioic O-acid
CID 175434115
1-heptyl-1-prop-2-enylthiourea
CID 20555248
N,N-bis(sulfanyl)dodecan-1-amine
CID 151348746

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-1-sulfanylthiourea?
The IUPAC name of 1-pentyl-1-sulfanylthiourea (CID 175064271) is 1-pentyl-1-sulfanylthiourea.
What is the SMILES notation for 1-pentyl-1-sulfanylthiourea?
The canonical SMILES for 1-pentyl-1-sulfanylthiourea is CCCCCN(S)C(N)=S.
What is the InChIKey of 1-pentyl-1-sulfanylthiourea?
The InChIKey is LNVYYKFPGZITOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S2/c1-2-3-4-5-8(10)6(7)9/h10H,2-5H2,1H3,(H2,7,9).
What are the key properties of 1-pentyl-1-sulfanylthiourea?
1-pentyl-1-sulfanylthiourea has a molecular weight of 178.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1-sulfanylthiourea is sourced from PubChem (CID 175064271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).