1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C18H17BrN4O2S2 — CID 146526286

IUPAC1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)s1
InChIInChI=1S/C18H17BrN4O2S2/c19-15-7-8-16(26-15)27(25,21-10-20)23-18(24)22-17-13-5-1-3-11(13)9-12-4-2-6-14(12)17/h7-9H,1-6H2,(H2,21,22,23,24,25)
InChIKeyXTDDNIQXTMQKIQ-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.53
Rot. Bonds3

About 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146526286) has the molecular formula C18H17BrN4O2S2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146526286
Molecular FormulaC18H17BrN4O2S2
Molecular Weight465.40 g/mol
Exact Mass464.00
IUPAC Name1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)s1
InChIInChI=1S/C18H17BrN4O2S2/c19-15-7-8-16(26-15)27(25,21-10-20)23-18(24)22-17-13-5-1-3-11(13)9-12-4-2-6-14(12)17/h7-9H,1-6H2,(H2,21,22,23,24,25)
InChIKeyXTDDNIQXTMQKIQ-UHFFFAOYSA-N
XLogP4.53
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146526286) is 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)s1.
What is the InChIKey of 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is XTDDNIQXTMQKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S2/c19-15-7-8-16(26-15)27(25,21-10-20)23-18(24)22-17-13-5-1-3-11(13)9-12-4-2-6-14(12)17/h7-9H,1-6H2,(H2,21,22,23,24,25).
What are the key properties of 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 465.40 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146526286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).