About (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride
(Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride (PubChem CID 45262981) has the molecular formula C10H19Cl2N7OS2
and a molecular weight of 388.35 g/mol. Its IUPAC name is (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride.
Molecular Properties
| Compound Name | (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride |
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| PubChem CID | 45262981 |
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| Molecular Formula | C10H19Cl2N7OS2 |
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| Molecular Weight | 388.35 g/mol |
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| Exact Mass | 387.05 |
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| IUPAC Name | (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride |
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| SMILES | C/N=C(\N)Nc1nc(CSCC/C(N)=N/C(N)=O)cs1.Cl.Cl |
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| InChI | InChI=1S/C10H17N7OS2.2ClH/c1-14-8(12)17-10-15-6(5-20-10)4-19-3-2-7(11)16-9(13)18;;/h5H,2-4H2,1H3,(H4,11,13,16,18)(H3,12,14,15,17);2*1H |
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| InChIKey | ORJRPWYSJUBMII-UHFFFAOYSA-N |
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| XLogP | 1.40 |
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| TPSA | 144.77 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 388.35 |
| LogP ≤ 5 | 1.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride?
The IUPAC name of (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride (CID 45262981) is (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride.
What is the SMILES notation for (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride?
The canonical SMILES for (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride is C/N=C(\N)Nc1nc(CSCC/C(N)=N/C(N)=O)cs1.Cl.Cl.
What is the InChIKey of (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride?
The InChIKey is ORJRPWYSJUBMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N7OS2.2ClH/c1-14-8(12)17-10-15-6(5-20-10)4-19-3-2-7(11)16-9(13)18;;/h5H,2-4H2,1H3,(H4,11,13,16,18)(H3,12,14,15,17);2*1H.
What are the key properties of (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride?
(Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride has a molecular weight of 388.35 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride is sourced from PubChem (CID 45262981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).