1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea

C13H15N5OS2 — CID 3377705

IUPAC1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea
SMILES[H]/N=c1\sc2ccccc2n1CC(=O)NNC(=S)NCC=C
InChIInChI=1S/C13H15N5OS2/c1-2-7-15-13(20)17-16-11(19)8-18-9-5-3-4-6-10(9)21-12(18)14/h2-6,14H,1,7-8H2,(H,16,19)(H2,15,17,20)/b14-12-
InChIKeyTVODROWATXFUOR-OWBHPGMISA-N
MW321.43 g/mol
LogP0.86
Rot. Bonds4

About 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea

1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea (PubChem CID 3377705) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea
PubChem CID3377705
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea
SMILES[H]/N=c1\sc2ccccc2n1CC(=O)NNC(=S)NCC=C
InChIInChI=1S/C13H15N5OS2/c1-2-7-15-13(20)17-16-11(19)8-18-9-5-3-4-6-10(9)21-12(18)14/h2-6,14H,1,7-8H2,(H,16,19)(H2,15,17,20)/b14-12-
InChIKeyTVODROWATXFUOR-OWBHPGMISA-N
XLogP0.86
TPSA81.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea (CID 3377705) is 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea is [H]/N=c1\sc2ccccc2n1CC(=O)NNC(=S)NCC=C.
What is the InChIKey of 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea?
The InChIKey is TVODROWATXFUOR-OWBHPGMISA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-2-7-15-13(20)17-16-11(19)8-18-9-5-3-4-6-10(9)21-12(18)14/h2-6,14H,1,7-8H2,(H,16,19)(H2,15,17,20)/b14-12-.
What are the key properties of 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea?
1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea has a molecular weight of 321.43 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3377705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).