1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)

C22H32N4OS — CID 159536637

IUPAC1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)
SMILESCC(C)C.CC(C)C.O=c1[nH]c2ccccc2[nH]1.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C7H6N2O.C7H6N2S.2C4H10/c2*10-7-8-5-3-1-2-4-6(5)9-7;2*1-4(2)3/h2*1-4H,(H2,8,9,10);2*4H,1-3H3
InChIKeyMDRGFAIUBCKNHX-UHFFFAOYSA-N
MW400.59 g/mol
LogP6.41
Rot. Bonds

About 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)

1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane) (PubChem CID 159536637) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane).

Molecular Properties

Compound Name1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)
PubChem CID159536637
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)
SMILESCC(C)C.CC(C)C.O=c1[nH]c2ccccc2[nH]1.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C7H6N2O.C7H6N2S.2C4H10/c2*10-7-8-5-3-1-2-4-6(5)9-7;2*1-4(2)3/h2*1-4H,(H2,8,9,10);2*4H,1-3H3
InChIKeyMDRGFAIUBCKNHX-UHFFFAOYSA-N
XLogP6.41
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydrobenzimidazol-2-one;zinc
CID 174871541
silver 1,3-dihydrobenzimidazole-2-thione
CID 18620397
1,3-dihydrobenzimidazole-2-thione;zinc
CID 66599268
1,3-dihydrobenzimidazole-2-thione;propanoic acid
CID 69408724
1,3-dihydrobenzimidazole-2-thione;1,2,4-thiadiazol-3-one
CID 140993781
1,3-dihydrobenzimidazol-2-one;3-oxobutanamide
CID 159803991
sodium;1,3-dihydrobenzimidazole-2-thione;hydroxymethanesulfinate;dihydrate
CID 174599015
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
molecular hydrogen;5-propan-2-yl-1,3-dihydrobenzimidazole-2-thione
CID 153334557
1,3-benzodioxole;1,3-dihydrobenzimidazol-2-one;ethene
CID 160531673
4-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283002

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)?
The IUPAC name of 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane) (CID 159536637) is 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane).
What is the SMILES notation for 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)?
The canonical SMILES for 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane) is CC(C)C.CC(C)C.O=c1[nH]c2ccccc2[nH]1.S=c1[nH]c2ccccc2[nH]1.
What is the InChIKey of 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)?
The InChIKey is MDRGFAIUBCKNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O.C7H6N2S.2C4H10/c2*10-7-8-5-3-1-2-4-6(5)9-7;2*1-4(2)3/h2*1-4H,(H2,8,9,10);2*4H,1-3H3.
What are the key properties of 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane)?
1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane) has a molecular weight of 400.59 g/mol, XLogP of 6.41, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydrobenzimidazole-2-thione;1,3-dihydrobenzimidazol-2-one;bis(2-methylpropane) is sourced from PubChem (CID 159536637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).