CID 118568042

C21H25ClN5OS- — CID 118568042

IUPAC—
SMILESCc1cccc(C2=CC(NCCC/N=[S-](=O)/c3ccc(Cl)cc3)N=C(N)N2)c1C
InChIInChI=1S/C21H25ClN5OS/c1-14-5-3-6-18(15(14)2)19-13-20(27-21(23)26-19)24-11-4-12-25-29(28)17-9-7-16(22)8-10-17/h3,5-10,13,20,24H,4,11-12H2,1-2H3,(H3,23,26,27)/q-1
InChIKeyYOUGREZOASNOGP-UHFFFAOYSA-N
MW430.99 g/mol
LogP3.73
Rot. Bonds7

About CID 118568042

CID 118568042 (PubChem CID 118568042) has the molecular formula C21H25ClN5OS- and a molecular weight of 430.99 g/mol.

Molecular Properties

Compound NameCID 118568042
PubChem CID118568042
Molecular FormulaC21H25ClN5OS-
Molecular Weight430.99 g/mol
Exact Mass430.15
IUPAC Name—
SMILESCc1cccc(C2=CC(NCCC/N=[S-](=O)/c3ccc(Cl)cc3)N=C(N)N2)c1C
InChIInChI=1S/C21H25ClN5OS/c1-14-5-3-6-18(15(14)2)19-13-20(27-21(23)26-19)24-11-4-12-25-29(28)17-9-7-16(22)8-10-17/h3,5-10,13,20,24H,4,11-12H2,1-2H3,(H3,23,26,27)/q-1
InChIKeyYOUGREZOASNOGP-UHFFFAOYSA-N
XLogP3.73
TPSA91.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.99
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 118568042?
The IUPAC name of CID 118568042 (CID 118568042) is not available.
What is the SMILES notation for CID 118568042?
The canonical SMILES for CID 118568042 is Cc1cccc(C2=CC(NCCC/N=[S-](=O)/c3ccc(Cl)cc3)N=C(N)N2)c1C.
What is the InChIKey of CID 118568042?
The InChIKey is YOUGREZOASNOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN5OS/c1-14-5-3-6-18(15(14)2)19-13-20(27-21(23)26-19)24-11-4-12-25-29(28)17-9-7-16(22)8-10-17/h3,5-10,13,20,24H,4,11-12H2,1-2H3,(H3,23,26,27)/q-1.
What are the key properties of CID 118568042?
CID 118568042 has a molecular weight of 430.99 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118568042 is sourced from PubChem (CID 118568042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).