(2-azido-5-methylphenyl) propanimidothioate

C10H12N4S — CID 22027256

IUPAC(2-azido-5-methylphenyl) propanimidothioate
SMILES[H]/N=C(\CC)Sc1cc(C)ccc1N=[N+]=[N-]
InChIInChI=1S/C10H12N4S/c1-3-10(11)15-9-6-7(2)4-5-8(9)13-14-12/h4-6,11H,3H2,1-2H3/b11-10+
InChIKeySWXVLVFMONORKJ-ZHACJKMWSA-N
MW220.30 g/mol
LogP4.42
Rot. Bonds3

About (2-azido-5-methylphenyl) propanimidothioate

(2-azido-5-methylphenyl) propanimidothioate (PubChem CID 22027256) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is (2-azido-5-methylphenyl) propanimidothioate.

Molecular Properties

Compound Name(2-azido-5-methylphenyl) propanimidothioate
PubChem CID22027256
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name(2-azido-5-methylphenyl) propanimidothioate
SMILES[H]/N=C(\CC)Sc1cc(C)ccc1N=[N+]=[N-]
InChIInChI=1S/C10H12N4S/c1-3-10(11)15-9-6-7(2)4-5-8(9)13-14-12/h4-6,11H,3H2,1-2H3/b11-10+
InChIKeySWXVLVFMONORKJ-ZHACJKMWSA-N
XLogP4.42
TPSA72.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-azido-2-(chloromethyl)-4-methylbenzene
CID 10464942
1-azido-2-(2,2-difluoroethoxy)-4-methylbenzene
CID 169325952
2-azido-5-methylbenzaldehyde
CID 14085174
1-azido-2-methoxy-4-methylbenzene
CID 152671087
1-azido-2-(dimethoxymethyl)-4-methylbenzene
CID 71531091
(3-methylphenyl)sulfanyl propanimidothioate
CID 87552380
4-(2-azido-5-methylphenyl)-1,3-thiazol-2-amine
CID 162493646
2-azido-4-methylbenzenesulfonic acid
CID 21159589
2-azido-4-(4-methylphenyl)phenol
CID 11586627
2-azido-4-methylbenzonitrile
CID 80583819
2-azido-5-(3-methylphenyl)aniline
CID 23461148
3-(2,5-dimethylphenyl)sulfanylpentanimidamide
CID 43175421

Frequently Asked Questions

What is the IUPAC name of (2-azido-5-methylphenyl) propanimidothioate?
The IUPAC name of (2-azido-5-methylphenyl) propanimidothioate (CID 22027256) is (2-azido-5-methylphenyl) propanimidothioate.
What is the SMILES notation for (2-azido-5-methylphenyl) propanimidothioate?
The canonical SMILES for (2-azido-5-methylphenyl) propanimidothioate is [H]/N=C(\CC)Sc1cc(C)ccc1N=[N+]=[N-].
What is the InChIKey of (2-azido-5-methylphenyl) propanimidothioate?
The InChIKey is SWXVLVFMONORKJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H12N4S/c1-3-10(11)15-9-6-7(2)4-5-8(9)13-14-12/h4-6,11H,3H2,1-2H3/b11-10+.
What are the key properties of (2-azido-5-methylphenyl) propanimidothioate?
(2-azido-5-methylphenyl) propanimidothioate has a molecular weight of 220.30 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-5-methylphenyl) propanimidothioate is sourced from PubChem (CID 22027256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).