1,1-dibenzylthiourea

C15H16N2S — CID 3517261

IUPAC1,1-dibenzylthiourea
SMILESNC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C15H16N2S/c16-15(18)17(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,18)
InChIKeyAZFCIWCWYTUZRC-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.93
Rot. Bonds4

About 1,1-dibenzylthiourea

1,1-dibenzylthiourea (PubChem CID 3517261) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1,1-dibenzylthiourea.

Molecular Properties

Compound Name1,1-dibenzylthiourea
PubChem CID3517261
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name1,1-dibenzylthiourea
SMILESNC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C15H16N2S/c16-15(18)17(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,18)
InChIKeyAZFCIWCWYTUZRC-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-(furan-3-ylmethyl)thiourea
CID 87836893
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
1-benzyl-1-sulfanylthiourea;hydrochloride
CID 174993681
CID 175899509
CID 175899509
O-(dibenzylamino) carbamothioate
CID 175100548
carbamothioic S-acid;dibenzylcarbamothioic S-acid
CID 87091037
1,1-dibenzylguanidine
CID 9487
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522080
N-benzyl-4-carbamothioyl-N-ethylbenzamide
CID 28983877
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
N',N'-dibenzylbutanediamide
CID 101024490

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzylthiourea?
The IUPAC name of 1,1-dibenzylthiourea (CID 3517261) is 1,1-dibenzylthiourea.
What is the SMILES notation for 1,1-dibenzylthiourea?
The canonical SMILES for 1,1-dibenzylthiourea is NC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzylthiourea?
The InChIKey is AZFCIWCWYTUZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c16-15(18)17(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,18).
What are the key properties of 1,1-dibenzylthiourea?
1,1-dibenzylthiourea has a molecular weight of 256.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzylthiourea is sourced from PubChem (CID 3517261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).