[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate

C16H16Cl2N4S3 — CID 173106885

IUPAC[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Cl)ccc1Sc1ccc(Cl)cc1CNC(N)=S
InChIInChI=1S/C16H16Cl2N4S3/c17-11-1-3-13(9(5-11)7-22-16(21)23)25-14-4-2-12(18)6-10(14)8-24-15(19)20/h1-6H,7-8H2,(H3,19,20)(H3,21,22,23)
InChIKeyRBZWTNXRGHUPAH-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.60
Rot. Bonds6

About [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate

[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate (PubChem CID 173106885) has the molecular formula C16H16Cl2N4S3 and a molecular weight of 431.44 g/mol. Its IUPAC name is [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate
PubChem CID173106885
Molecular FormulaC16H16Cl2N4S3
Molecular Weight431.44 g/mol
Exact Mass429.99
IUPAC Name[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Cl)ccc1Sc1ccc(Cl)cc1CNC(N)=S
InChIInChI=1S/C16H16Cl2N4S3/c17-11-1-3-13(9(5-11)7-22-16(21)23)25-14-4-2-12(18)6-10(14)8-24-15(19)20/h1-6H,7-8H2,(H3,19,20)(H3,21,22,23)
InChIKeyRBZWTNXRGHUPAH-UHFFFAOYSA-N
XLogP4.60
TPSA87.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
(2,4-dichlorophenyl)methylthiourea;hydrochloride
CID 46736571
2-[2-[2-(2-aminoethyl)-4-chlorophenyl]sulfanyl-5-chlorophenyl]ethanamine
CID 67297854
[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate
CID 145480261
[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706998
O-[[2-[2-(carbamimidoylsulfanylmethyl)-5-chlorophenoxy]-4-nitrophenyl]methyl] N-aminocarbamothioate
CID 87559405
O-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-4-methylsulfonylphenyl]methyl] N-aminocarbamothioate
CID 87558984
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate?
The IUPAC name of [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate (CID 173106885) is [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate?
The canonical SMILES for [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(Cl)ccc1Sc1ccc(Cl)cc1CNC(N)=S.
What is the InChIKey of [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate?
The InChIKey is RBZWTNXRGHUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4S3/c17-11-1-3-13(9(5-11)7-22-16(21)23)25-14-4-2-12(18)6-10(14)8-24-15(19)20/h1-6H,7-8H2,(H3,19,20)(H3,21,22,23).
What are the key properties of [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate?
[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate has a molecular weight of 431.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate is sourced from PubChem (CID 173106885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).