(3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate

C11H11ClN4S2 — CID 83082237

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1sc2ccccc2c1Cl
InChIInChI=1S/C11H11ClN4S2/c12-9-6-3-1-2-4-7(6)18-8(9)5-17-11(15)16-10(13)14/h1-4H,5H2,(H5,13,14,15,16)
InChIKeyUULUAJQCONWVDQ-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.00
Rot. Bonds2

About (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate

(3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082237) has the molecular formula C11H11ClN4S2 and a molecular weight of 298.82 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082237
Molecular FormulaC11H11ClN4S2
Molecular Weight298.82 g/mol
Exact Mass298.01
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1sc2ccccc2c1Cl
InChIInChI=1S/C11H11ClN4S2/c12-9-6-3-1-2-4-7(6)18-8(9)5-17-11(15)16-10(13)14/h1-4H,5H2,(H5,13,14,15,16)
InChIKeyUULUAJQCONWVDQ-UHFFFAOYSA-N
XLogP3.00
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83082237) is (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1sc2ccccc2c1Cl.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is UULUAJQCONWVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S2/c12-9-6-3-1-2-4-7(6)18-8(9)5-17-11(15)16-10(13)14/h1-4H,5H2,(H5,13,14,15,16).
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 298.82 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).