(Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride

C9H17Cl2N5OS — CID 12875841

IUPAC(Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride
SMILESCc1[nH]cnc1CSCC/C(N)=N/C(N)=O.Cl.Cl
InChIInChI=1S/C9H15N5OS.2ClH/c1-6-7(13-5-12-6)4-16-3-2-8(10)14-9(11)15;;/h5H,2-4H2,1H3,(H,12,13)(H4,10,11,14,15);2*1H
InChIKeyZRFHOLWUFFGDNL-UHFFFAOYSA-N
MW314.24 g/mol
LogP1.62
Rot. Bonds5

About (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride

(Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride (PubChem CID 12875841) has the molecular formula C9H17Cl2N5OS and a molecular weight of 314.24 g/mol. Its IUPAC name is (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride.

Molecular Properties

Compound Name(Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride
PubChem CID12875841
Molecular FormulaC9H17Cl2N5OS
Molecular Weight314.24 g/mol
Exact Mass313.05
IUPAC Name(Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride
SMILESCc1[nH]cnc1CSCC/C(N)=N/C(N)=O.Cl.Cl
InChIInChI=1S/C9H15N5OS.2ClH/c1-6-7(13-5-12-6)4-16-3-2-8(10)14-9(11)15;;/h5H,2-4H2,1H3,(H,12,13)(H4,10,11,14,15);2*1H
InChIKeyZRFHOLWUFFGDNL-UHFFFAOYSA-N
XLogP1.62
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'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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Related Compounds

CID 2756
CID 2756
CID 1548992
CID 1548992
CID 50963
CID 50963
CID 135413503
CID 135413503
CID 52445
CID 52445
CID 6603209
CID 6603209
CID 137629414
CID 137629414
CID 12788985
CID 12788985
CID 62949
CID 62949
CID 665568
CID 665568
CID 12923393
CID 12923393
CID 3015999
CID 3015999

Frequently Asked Questions

What is the IUPAC name of (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride?
The IUPAC name of (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride (CID 12875841) is (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride.
What is the SMILES notation for (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride?
The canonical SMILES for (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride is Cc1[nH]cnc1CSCC/C(N)=N/C(N)=O.Cl.Cl.
What is the InChIKey of (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride?
The InChIKey is ZRFHOLWUFFGDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS.2ClH/c1-6-7(13-5-12-6)4-16-3-2-8(10)14-9(11)15;;/h5H,2-4H2,1H3,(H,12,13)(H4,10,11,14,15);2*1H.
What are the key properties of (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride?
(Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride has a molecular weight of 314.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[1-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propylidene]urea;dihydrochloride is sourced from PubChem (CID 12875841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).