(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C9H10ClN5O2S — CID 83083463

IUPAC(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN5O2S/c10-6-1-2-7(15(16)17)5(3-6)4-18-9(13)14-8(11)12/h1-3H,4H2,(H5,11,12,13,14)
InChIKeyRXLGIRHABLHUDH-UHFFFAOYSA-N
MW287.73 g/mol
LogP1.69
Rot. Bonds3

About (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083463) has the molecular formula C9H10ClN5O2S and a molecular weight of 287.73 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083463
Molecular FormulaC9H10ClN5O2S
Molecular Weight287.73 g/mol
Exact Mass287.02
IUPAC Name(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN5O2S/c10-6-1-2-7(15(16)17)5(3-6)4-18-9(13)14-8(11)12/h1-3H,4H2,(H5,11,12,13,14)
InChIKeyRXLGIRHABLHUDH-UHFFFAOYSA-N
XLogP1.69
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.73
LogP ≤ 51.69
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995524
(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride
CID 68625912
[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706998
2-[(5-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 79494947
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
3-[(5-chloro-2-nitrophenoxy)methyl]benzenecarboximidamide
CID 62305355
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722495
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
CID 81189904

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083463) is (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is RXLGIRHABLHUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2S/c10-6-1-2-7(15(16)17)5(3-6)4-18-9(13)14-8(11)12/h1-3H,4H2,(H5,11,12,13,14).
What are the key properties of (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 287.73 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).