cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate

C18H22N6OS2 — CID 139460797

IUPACcis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate
SMILES[H]/N=C(/S/C(N)=N/C(=O)Cc1ccccc1)[C@H]1CC[C@@H](Cc2nnc(N)s2)C1
InChIInChI=1S/C18H22N6OS2/c19-16(13-7-6-12(8-13)10-15-23-24-18(21)26-15)27-17(20)22-14(25)9-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2,(H2,21,24)(H2,20,22,25)/b19-16+/t12-,13+/m1/s1
InChIKeyHAEAMUZWJRPNEM-MMTAYPJXSA-N
MW402.55 g/mol
LogP2.87
Rot. Bonds5

About cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate

cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate (PubChem CID 139460797) has the molecular formula C18H22N6OS2 and a molecular weight of 402.55 g/mol. Its IUPAC name is cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate.

Molecular Properties

Compound Namecis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate
PubChem CID139460797
Molecular FormulaC18H22N6OS2
Molecular Weight402.55 g/mol
Exact Mass402.13
IUPAC Namecis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate
SMILES[H]/N=C(/S/C(N)=N/C(=O)Cc1ccccc1)[C@H]1CC[C@@H](Cc2nnc(N)s2)C1
InChIInChI=1S/C18H22N6OS2/c19-16(13-7-6-12(8-13)10-15-23-24-18(21)26-15)27-17(20)22-14(25)9-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2,(H2,21,24)(H2,20,22,25)/b19-16+/t12-,13+/m1/s1
InChIKeyHAEAMUZWJRPNEM-MMTAYPJXSA-N
XLogP2.87
TPSA131.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate?
The IUPAC name of cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate (CID 139460797) is cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate.
What is the SMILES notation for cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate?
The canonical SMILES for cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate is [H]/N=C(/S/C(N)=N/C(=O)Cc1ccccc1)[C@H]1CC[C@@H](Cc2nnc(N)s2)C1.
What is the InChIKey of cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate?
The InChIKey is HAEAMUZWJRPNEM-MMTAYPJXSA-N. The full InChI is InChI=1S/C18H22N6OS2/c19-16(13-7-6-12(8-13)10-15-23-24-18(21)26-15)27-17(20)22-14(25)9-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2,(H2,21,24)(H2,20,22,25)/b19-16+/t12-,13+/m1/s1.
What are the key properties of cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate?
cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate has a molecular weight of 402.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate is sourced from PubChem (CID 139460797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).