1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione

C16H26N4S2 — CID 21464810

IUPAC1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione
SMILESCCCCN(CCCC)C(N)=S.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C9H20N2S.C7H6N2S/c1-3-5-7-11(9(10)12)8-6-4-2;10-7-8-5-3-1-2-4-6(5)9-7/h3-8H2,1-2H3,(H2,10,12);1-4H,(H2,8,9,10)
InChIKeyLPFJBIJJNSYSJV-UHFFFAOYSA-N
MW338.55 g/mol
LogP4.36
Rot. Bonds6

About 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione

1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione (PubChem CID 21464810) has the molecular formula C16H26N4S2 and a molecular weight of 338.55 g/mol. Its IUPAC name is 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione
PubChem CID21464810
Molecular FormulaC16H26N4S2
Molecular Weight338.55 g/mol
Exact Mass338.16
IUPAC Name1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione
SMILESCCCCN(CCCC)C(N)=S.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C9H20N2S.C7H6N2S/c1-3-5-7-11(9(10)12)8-6-4-2;10-7-8-5-3-1-2-4-6(5)9-7/h3-8H2,1-2H3,(H2,10,12);1-4H,(H2,8,9,10)
InChIKeyLPFJBIJJNSYSJV-UHFFFAOYSA-N
XLogP4.36
TPSA60.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175070562
silver 1,3-dihydrobenzimidazole-2-thione
CID 18620397
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CID 12716080
3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876706
1,1-dibutyl-3-phenylthiourea
CID 3101699
1,1-di(tetradecyl)urea;1,2-xylene
CID 66809086
1,1-dihexyl-3,3-diphenylthiourea
CID 20549673
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
N-(2-amino-2-oxoethyl)-N-butyl-1H-indole-3-carboxamide
CID 60958664
N-carbamothioyl-N-decylbenzamide
CID 161130418

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione (CID 21464810) is 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione is CCCCN(CCCC)C(N)=S.S=c1[nH]c2ccccc2[nH]1.
What is the InChIKey of 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione?
The InChIKey is LPFJBIJJNSYSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S.C7H6N2S/c1-3-5-7-11(9(10)12)8-6-4-2;10-7-8-5-3-1-2-4-6(5)9-7/h3-8H2,1-2H3,(H2,10,12);1-4H,(H2,8,9,10).
What are the key properties of 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione?
1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione has a molecular weight of 338.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutylthiourea;1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 21464810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).