1-benzyl-1-sulfanylthiourea;hydrochloride

C8H11ClN2S2 — CID 174993681

IUPAC1-benzyl-1-sulfanylthiourea;hydrochloride
SMILESCl.NC(=S)N(S)Cc1ccccc1
InChIInChI=1S/C8H10N2S2.ClH/c9-8(11)10(12)6-7-4-2-1-3-5-7;/h1-5,12H,6H2,(H2,9,11);1H
InChIKeyIUIZDBKHVFJBHI-UHFFFAOYSA-N
MW234.78 g/mol
LogP2.00
Rot. Bonds2

About 1-benzyl-1-sulfanylthiourea;hydrochloride

1-benzyl-1-sulfanylthiourea;hydrochloride (PubChem CID 174993681) has the molecular formula C8H11ClN2S2 and a molecular weight of 234.78 g/mol. Its IUPAC name is 1-benzyl-1-sulfanylthiourea;hydrochloride.

Molecular Properties

Compound Name1-benzyl-1-sulfanylthiourea;hydrochloride
PubChem CID174993681
Molecular FormulaC8H11ClN2S2
Molecular Weight234.78 g/mol
Exact Mass234.01
IUPAC Name1-benzyl-1-sulfanylthiourea;hydrochloride
SMILESCl.NC(=S)N(S)Cc1ccccc1
InChIInChI=1S/C8H10N2S2.ClH/c9-8(11)10(12)6-7-4-2-1-3-5-7;/h1-5,12H,6H2,(H2,9,11);1H
InChIKeyIUIZDBKHVFJBHI-UHFFFAOYSA-N
XLogP2.00
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.78
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dibenzylthiourea
CID 3517261
O-(dibenzylamino) carbamothioate
CID 175100548
CID 175899509
CID 175899509
1-benzyl-1-(furan-3-ylmethyl)thiourea
CID 87836893
carbamothioic S-acid;dibenzylcarbamothioic S-acid
CID 87091037
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
1-benzyl-1-(methanesulfonamido)thiourea
CID 87822216
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522080
potassium;N,N-dibenzylthiohydroxylamine;hydride;platinum
CID 173162264
2-[benzyl(sulfanyl)amino]ethanol
CID 88997173
N,N-dimethyl-1-phenylmethanamine;tetrahydrochloride
CID 172854351

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-sulfanylthiourea;hydrochloride?
The IUPAC name of 1-benzyl-1-sulfanylthiourea;hydrochloride (CID 174993681) is 1-benzyl-1-sulfanylthiourea;hydrochloride.
What is the SMILES notation for 1-benzyl-1-sulfanylthiourea;hydrochloride?
The canonical SMILES for 1-benzyl-1-sulfanylthiourea;hydrochloride is Cl.NC(=S)N(S)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-sulfanylthiourea;hydrochloride?
The InChIKey is IUIZDBKHVFJBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S2.ClH/c9-8(11)10(12)6-7-4-2-1-3-5-7;/h1-5,12H,6H2,(H2,9,11);1H.
What are the key properties of 1-benzyl-1-sulfanylthiourea;hydrochloride?
1-benzyl-1-sulfanylthiourea;hydrochloride has a molecular weight of 234.78 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-sulfanylthiourea;hydrochloride is sourced from PubChem (CID 174993681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).