N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate

C10H10N2S4-2 — CID 58708648

IUPACN-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate
SMILESS=C([S-])NCc1ccc(CNC(=S)[S-])cc1
InChIInChI=1S/C10H12N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h1-4H,5-6H2,(H2,11,13,14)(H2,12,15,16)/p-2
InChIKeyGDJWMYGAMWOWAE-UHFFFAOYSA-L
MW286.47 g/mol
LogP1.53
Rot. Bonds4

About N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate

N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate (PubChem CID 58708648) has the molecular formula C10H10N2S4-2 and a molecular weight of 286.47 g/mol. Its IUPAC name is N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate.

Molecular Properties

Compound NameN-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate
PubChem CID58708648
Molecular FormulaC10H10N2S4-2
Molecular Weight286.47 g/mol
Exact Mass285.97
IUPAC NameN-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate
SMILESS=C([S-])NCc1ccc(CNC(=S)[S-])cc1
InChIInChI=1S/C10H12N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h1-4H,5-6H2,(H2,11,13,14)(H2,12,15,16)/p-2
InChIKeyGDJWMYGAMWOWAE-UHFFFAOYSA-L
XLogP1.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate?
The IUPAC name of N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate (CID 58708648) is N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate.
What is the SMILES notation for N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate?
The canonical SMILES for N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate is S=C([S-])NCc1ccc(CNC(=S)[S-])cc1.
What is the InChIKey of N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate?
The InChIKey is GDJWMYGAMWOWAE-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h1-4H,5-6H2,(H2,11,13,14)(H2,12,15,16)/p-2.
What are the key properties of N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate?
N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate has a molecular weight of 286.47 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(sulfidocarbothioylamino)methyl]phenyl]methyl]carbamodithioate is sourced from PubChem (CID 58708648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).