(benzylamino)carbamodithioic acid

C8H10N2S2 — CID 14849350

IUPAC(benzylamino)carbamodithioic acid
SMILESS=C(S)NNCc1ccccc1
InChIInChI=1S/C8H10N2S2/c11-8(12)10-9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,10,11,12)
InChIKeyRYYZERRBNDLVST-UHFFFAOYSA-N
MW198.32 g/mol
LogP1.50
Rot. Bonds3

About (benzylamino)carbamodithioic acid

(benzylamino)carbamodithioic acid (PubChem CID 14849350) has the molecular formula C8H10N2S2 and a molecular weight of 198.32 g/mol. Its IUPAC name is (benzylamino)carbamodithioic acid.

Molecular Properties

Compound Name(benzylamino)carbamodithioic acid
PubChem CID14849350
Molecular FormulaC8H10N2S2
Molecular Weight198.32 g/mol
Exact Mass198.03
IUPAC Name(benzylamino)carbamodithioic acid
SMILESS=C(S)NNCc1ccccc1
InChIInChI=1S/C8H10N2S2/c11-8(12)10-9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,10,11,12)
InChIKeyRYYZERRBNDLVST-UHFFFAOYSA-N
XLogP1.50
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-2-methylprop-2-enehydrazide
CID 175049559
N-benzylethanethioamide
CID 3598879
benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate
CID 101006968
1,2-bis(benzylamino)guanidine;hydrochloride
CID 131985003
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
4-(benzylamino)benzene-1,3-diol
CID 21321415
sodium;benzylthiourea;hydride
CID 173079334
3-[(benzylamino)methyl]benzenethiol
CID 145471607
ethane;2-phenylethanedithioic acid
CID 144720057
N'-benzyl-4,4-dimethylpentanehydrazide
CID 22069131
N-benzyl-2,4-dihydroxybenzenecarbothioamide
CID 135513653
N'-benzylhexadecanehydrazide
CID 154391297

Frequently Asked Questions

What is the IUPAC name of (benzylamino)carbamodithioic acid?
The IUPAC name of (benzylamino)carbamodithioic acid (CID 14849350) is (benzylamino)carbamodithioic acid.
What is the SMILES notation for (benzylamino)carbamodithioic acid?
The canonical SMILES for (benzylamino)carbamodithioic acid is S=C(S)NNCc1ccccc1.
What is the InChIKey of (benzylamino)carbamodithioic acid?
The InChIKey is RYYZERRBNDLVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S2/c11-8(12)10-9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,10,11,12).
What are the key properties of (benzylamino)carbamodithioic acid?
(benzylamino)carbamodithioic acid has a molecular weight of 198.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino)carbamodithioic acid is sourced from PubChem (CID 14849350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).