(methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium

C9H9Cl3N3S+ — CID 4255768

IUPAC(methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium
SMILESCNC(=S)N[NH+]=Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl3N3S/c1-13-9(16)15-14-4-5-6(10)2-3-7(11)8(5)12/h2-4H,1H3,(H2,13,15,16)/p+1
InChIKeyIFFJQTOGVCOLBL-UHFFFAOYSA-O
MW297.62 g/mol
LogP1.16
Rot. Bonds2

About (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium

(methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium (PubChem CID 4255768) has the molecular formula C9H9Cl3N3S+ and a molecular weight of 297.62 g/mol. Its IUPAC name is (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium.

Molecular Properties

Compound Name(methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium
PubChem CID4255768
Molecular FormulaC9H9Cl3N3S+
Molecular Weight297.62 g/mol
Exact Mass295.96
IUPAC Name(methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium
SMILESCNC(=S)N[NH+]=Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl3N3S/c1-13-9(16)15-14-4-5-6(10)2-3-7(11)8(5)12/h2-4H,1H3,(H2,13,15,16)/p+1
InChIKeyIFFJQTOGVCOLBL-UHFFFAOYSA-O
XLogP1.16
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.62
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium
CID 135804342
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 6902921
[2-[(4-chlorophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4159500
(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium
CID 3463502
(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3542081
(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3474593
(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3463500
N-[(2,3,6-trichlorophenyl)methylidene]hydroxylamine
CID 73410829
1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6155707
(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
CID 79322402
2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]ethanol
CID 110507501
(2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
CID 79338621

Frequently Asked Questions

What is the IUPAC name of (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium?
The IUPAC name of (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium (CID 4255768) is (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium.
What is the SMILES notation for (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium?
The canonical SMILES for (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium is CNC(=S)N[NH+]=Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium?
The InChIKey is IFFJQTOGVCOLBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8Cl3N3S/c1-13-9(16)15-14-4-5-6(10)2-3-7(11)8(5)12/h2-4H,1H3,(H2,13,15,16)/p+1.
What are the key properties of (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium?
(methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium has a molecular weight of 297.62 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium is sourced from PubChem (CID 4255768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).