benzylthiourea

C8H10N2S — CID 737375

IUPACbenzylthiourea
SMILESNC(=S)NCc1ccccc1
InChIInChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
InChIKeyUCGFRIAOVLXVKL-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.02
Rot. Bonds2

About benzylthiourea

benzylthiourea (PubChem CID 737375) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is benzylthiourea.

Molecular Properties

Compound Namebenzylthiourea
PubChem CID737375
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Namebenzylthiourea
SMILESNC(=S)NCc1ccccc1
InChIInChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
InChIKeyUCGFRIAOVLXVKL-UHFFFAOYSA-N
XLogP1.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-Methylbenzylamine
CID 7669
Bethanidine
CID 2368
N,N'-Dibenzylthiourea
CID 838375
Dibenzylrubeanic acid
CID 678653
N-Ethylbenzylamine
CID 84352
Imidazole-2-thiol, 4-phenyl-
CID 1132611
1,3-Dihydro-1-(2-phenylethyl)-2H-imidazole-2-thione
CID 690639
3-Amino-1-(2-phenylethyl)thiourea
CID 2305793
N-Propylbenzylamine
CID 74850
Benzylurea
CID 10853
Carbamic acid, benzyldithio-, monosodium salt
CID 23686905
3-Amino-1-benzylthiourea
CID 737135

Frequently Asked Questions

What is the IUPAC name of benzylthiourea?
The IUPAC name of benzylthiourea (CID 737375) is benzylthiourea.
What is the SMILES notation for benzylthiourea?
The canonical SMILES for benzylthiourea is NC(=S)NCc1ccccc1.
What is the InChIKey of benzylthiourea?
The InChIKey is UCGFRIAOVLXVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11).
What are the key properties of benzylthiourea?
benzylthiourea has a molecular weight of 166.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzylthiourea is sourced from PubChem (CID 737375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).