[amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid

C9H10ClN3O2S2 — CID 174055082

IUPAC[amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid
SMILESNC(=NC(=O)S)c1ccc(Cl)cc1.NC(=O)S
InChIInChI=1S/C8H7ClN2OS.CH3NOS/c9-6-3-1-5(2-4-6)7(10)11-8(12)13;2-1(3)4/h1-4H,(H3,10,11,12,13);(H3,2,3,4)
InChIKeyNFIWEIJFNNQUKP-UHFFFAOYSA-N
MW291.79 g/mol
LogP2.09
Rot. Bonds1

About [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid

[amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid (PubChem CID 174055082) has the molecular formula C9H10ClN3O2S2 and a molecular weight of 291.79 g/mol. Its IUPAC name is [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid.

Molecular Properties

Compound Name[amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid
PubChem CID174055082
Molecular FormulaC9H10ClN3O2S2
Molecular Weight291.79 g/mol
Exact Mass290.99
IUPAC Name[amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid
SMILESNC(=NC(=O)S)c1ccc(Cl)cc1.NC(=O)S
InChIInChI=1S/C8H7ClN2OS.CH3NOS/c9-6-3-1-5(2-4-6)7(10)11-8(12)13;2-1(3)4/h1-4H,(H3,10,11,12,13);(H3,2,3,4)
InChIKeyNFIWEIJFNNQUKP-UHFFFAOYSA-N
XLogP2.09
TPSA98.54 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid?
The IUPAC name of [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid (CID 174055082) is [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid.
What is the SMILES notation for [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid?
The canonical SMILES for [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid is NC(=NC(=O)S)c1ccc(Cl)cc1.NC(=O)S.
What is the InChIKey of [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid?
The InChIKey is NFIWEIJFNNQUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2OS.CH3NOS/c9-6-3-1-5(2-4-6)7(10)11-8(12)13;2-1(3)4/h1-4H,(H3,10,11,12,13);(H3,2,3,4).
What are the key properties of [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid?
[amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid has a molecular weight of 291.79 g/mol, XLogP of 2.09, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-chlorophenyl)methylidene]carbamothioic S-acid;carbamothioic S-acid is sourced from PubChem (CID 174055082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).